Molecule SMILES: N=C(C=O)N1C2CC1C2
Rotational constants A, B, C (GHz): 2.95849, 1.44376, 1.14442
Dipole moment mu (Debye): 3.4463
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0621
HOMO-LUMO gap (Hartree): 0.1746
Electronic spatial extent r2 (Bohr^2): 1082.6663
Zero-point vibrational energy (Hartree): 0.136252
Internal energy at 0 K (Hartree): -417.941246
Internal energy at 298.15 K (Hartree): -417.933539
Enthalpy at 298.15 K (Hartree): -417.932595
Free energy at 298.15 K (Hartree): -417.973876
Heat capacity at 298.15 K (cal/mol K): 29.18
Atomization energy at 0 K (kcal/mol): -1647.919582661
Atomization energy at 298.15 K (kcal/mol): -1658.1925325
Atomization enthalpy at 298.15 K (kcal/mol): -1667.675448508
Atomization free energy at 298.15 K (kcal/mol): -1531.895051088