Molecule SMILES: O=CN1C2CC3CC2C13
Rotational constants A, B, C (GHz): 4.27366, 1.34385, 1.27605
Dipole moment mu (Debye): 3.8694
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1022.2125
Zero-point vibrational energy (Hartree): 0.150497
Internal energy at 0 K (Hartree): -401.930099
Internal energy at 298.15 K (Hartree): -401.923411
Enthalpy at 298.15 K (Hartree): -401.922467
Free energy at 298.15 K (Hartree): -401.961306
Heat capacity at 298.15 K (cal/mol K): 27.14
Atomization energy at 0 K (kcal/mol): -1789.528911182
Atomization energy at 298.15 K (kcal/mol): -1801.330472945
Atomization enthalpy at 298.15 K (kcal/mol): -1811.406384958
Atomization free energy at 298.15 K (kcal/mol): -1666.234060335