Molecule SMILES: N=C1OC2CC12CC=O
Rotational constants A, B, C (GHz): 3.13951, 1.16141, 0.9427
Dipole moment mu (Debye): 2.9636
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1210.5062
Zero-point vibrational energy (Hartree): 0.122752
Internal energy at 0 K (Hartree): -437.860894
Internal energy at 298.15 K (Hartree): -437.852611
Enthalpy at 298.15 K (Hartree): -437.851667
Free energy at 298.15 K (Hartree): -437.894955
Heat capacity at 298.15 K (cal/mol K): 29.957
Atomization energy at 0 K (kcal/mol): -1609.768917988
Atomization energy at 298.15 K (kcal/mol): -1618.7918698991
Atomization enthalpy at 298.15 K (kcal/mol): -1627.681789902
Atomization free energy at 298.15 K (kcal/mol): -1501.379915927