Molecule SMILES: CN1C2C=CC3(CC3)C12
Rotational constants A, B, C (GHz): 2.80422, 1.58463, 1.36693
Dipole moment mu (Debye): 1.3672
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1040.6629
Zero-point vibrational energy (Hartree): 0.171817
Internal energy at 0 K (Hartree): -365.974566
Internal energy at 298.15 K (Hartree): -365.966661
Enthalpy at 298.15 K (Hartree): -365.965717
Free energy at 298.15 K (Hartree): -366.006541
Heat capacity at 298.15 K (cal/mol K): 31.853
Atomization energy at 0 K (kcal/mol): -1953.765586734
Atomization energy at 298.15 K (kcal/mol): -1966.581203041
Atomization enthalpy at 298.15 K (kcal/mol): -1977.843107064
Atomization free energy at 298.15 K (kcal/mol): -1817.8377246991