Molecule SMILES: O=CC12CC3CC1N2C3
Rotational constants A, B, C (GHz): 3.56923, 1.40629, 1.34917
Dipole moment mu (Debye): 3.3925
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1006.06
Zero-point vibrational energy (Hartree): 0.150403
Internal energy at 0 K (Hartree): -401.960842
Internal energy at 298.15 K (Hartree): -401.954004
Enthalpy at 298.15 K (Hartree): -401.95306
Free energy at 298.15 K (Hartree): -401.992113
Heat capacity at 298.15 K (cal/mol K): 27.604
Atomization energy at 0 K (kcal/mol): -1808.8204203691
Atomization energy at 298.15 K (kcal/mol): -1820.5278557821
Atomization enthalpy at 298.15 K (kcal/mol): -1830.603767795
Atomization free energy at 298.15 K (kcal/mol): -1685.5657300981