Molecule SMILES: CC12CC3(C)N=CN1C23
Rotational constants A, B, C (GHz): 3.00831, 1.70083, 1.3589
Dipole moment mu (Debye): 2.0701
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1011.4887
Zero-point vibrational energy (Hartree): 0.159545
Internal energy at 0 K (Hartree): -382.045019
Internal energy at 298.15 K (Hartree): -382.037221
Enthalpy at 298.15 K (Hartree): -382.036276
Free energy at 298.15 K (Hartree): -382.076638
Heat capacity at 298.15 K (cal/mol K): 31.377
Atomization energy at 0 K (kcal/mol): -1849.3713069671
Atomization energy at 298.15 K (kcal/mol): -1861.3648864841
Atomization enthalpy at 298.15 K (kcal/mol): -1872.033166993
Atomization free energy at 298.15 K (kcal/mol): -1719.5974256951