Molecule SMILES: CC1C2C1C(=NO)C2O
Rotational constants A, B, C (GHz): 2.71803, 1.30945, 1.10173
Dipole moment mu (Debye): 0.9916
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1160.8146
Zero-point vibrational energy (Hartree): 0.146444
Internal energy at 0 K (Hartree): -439.0066
Internal energy at 298.15 K (Hartree): -438.997827
Enthalpy at 298.15 K (Hartree): -438.996883
Free energy at 298.15 K (Hartree): -439.039733
Heat capacity at 298.15 K (cal/mol K): 33.594
Atomization energy at 0 K (kcal/mol): -1700.858124428
Atomization energy at 298.15 K (kcal/mol): -1711.350702417
Atomization enthalpy at 298.15 K (kcal/mol): -1721.4266144301
Atomization free energy at 298.15 K (kcal/mol): -1578.5158322431