Molecule SMILES: O=CNC12CC1CC2
Rotational constants A, B, C (GHz): 4.93001, 1.40432, 1.31244
Dipole moment mu (Debye): 3.6092
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 972.8277
Zero-point vibrational energy (Hartree): 0.142994
Internal energy at 0 K (Hartree): -363.857547
Internal energy at 298.15 K (Hartree): -363.850082
Enthalpy at 298.15 K (Hartree): -363.849138
Free energy at 298.15 K (Hartree): -363.889753
Heat capacity at 298.15 K (cal/mol K): 27.977
Atomization energy at 0 K (kcal/mol): -1647.849929162
Atomization energy at 298.15 K (kcal/mol): -1658.274736179
Atomization enthalpy at 298.15 K (kcal/mol): -1667.758279696
Atomization free energy at 298.15 K (kcal/mol): -1534.309078211