Molecule SMILES: O=CN1C2C1C1CCC21
Rotational constants A, B, C (GHz): 3.81501, 1.1928, 1.16376
Dipole moment mu (Debye): 3.5555
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1119.035
Zero-point vibrational energy (Hartree): 0.148294
Internal energy at 0 K (Hartree): -401.897378
Internal energy at 298.15 K (Hartree): -401.889941
Enthalpy at 298.15 K (Hartree): -401.888997
Free energy at 298.15 K (Hartree): -401.92949
Heat capacity at 298.15 K (cal/mol K): 28.954
Atomization energy at 0 K (kcal/mol): -1768.996189193
Atomization energy at 298.15 K (kcal/mol): -1780.327746715
Atomization enthalpy at 298.15 K (kcal/mol): -1790.403658728
Atomization free energy at 298.15 K (kcal/mol): -1646.269233991