Molecule SMILES: O=CCC12CC1N1CC21
Rotational constants A, B, C (GHz): 4.13838, 1.00073, 0.94194
Dipole moment mu (Debye): 1.4229
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1267.8139
Zero-point vibrational energy (Hartree): 0.146325
Internal energy at 0 K (Hartree): -401.86267
Internal energy at 298.15 K (Hartree): -401.854522
Enthalpy at 298.15 K (Hartree): -401.853578
Free energy at 298.15 K (Hartree): -401.896421
Heat capacity at 298.15 K (cal/mol K): 30.667
Atomization energy at 0 K (kcal/mol): -1747.216606821
Atomization energy at 298.15 K (kcal/mol): -1758.102005444
Atomization enthalpy at 298.15 K (kcal/mol): -1768.177917457
Atomization free energy at 298.15 K (kcal/mol): -1625.51813887