Molecule SMILES: O=CN1C2CC3CC1C23
Rotational constants A, B, C (GHz): 3.34442, 1.49836, 1.32953
Dipole moment mu (Debye): 4.1391
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1001.4096
Zero-point vibrational energy (Hartree): 0.149771
Internal energy at 0 K (Hartree): -401.926578
Internal energy at 298.15 K (Hartree): -401.919583
Enthalpy at 298.15 K (Hartree): -401.918638
Free energy at 298.15 K (Hartree): -401.958327
Heat capacity at 298.15 K (cal/mol K): 27.673
Atomization energy at 0 K (kcal/mol): -1787.319451993
Atomization energy at 298.15 K (kcal/mol): -1798.928368493
Atomization enthalpy at 298.15 K (kcal/mol): -1809.003652997
Atomization free energy at 298.15 K (kcal/mol): -1664.364711024