Molecule SMILES: N=C1CC2CC2(O1)C=O
Rotational constants A, B, C (GHz): 3.83291, 1.22915, 1.06559
Dipole moment mu (Debye): 0.9084
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1113.9147
Zero-point vibrational energy (Hartree): 0.124029
Internal energy at 0 K (Hartree): -437.902458
Internal energy at 298.15 K (Hartree): -437.894733
Enthalpy at 298.15 K (Hartree): -437.893789
Free energy at 298.15 K (Hartree): -437.935007
Heat capacity at 298.15 K (cal/mol K): 29.119
Atomization energy at 0 K (kcal/mol): -1635.8507020641
Atomization energy at 298.15 K (kcal/mol): -1645.223803997
Atomization enthalpy at 298.15 K (kcal/mol): -1654.113724
Atomization free energy at 298.15 K (kcal/mol): -1526.512906395