Molecule SMILES: COC1C(O)CC1=NO
Rotational constants A, B, C (GHz): 2.21195, 1.32052, 0.89696
Dipole moment mu (Debye): 2.0146
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1286.6349
Zero-point vibrational energy (Hartree): 0.145188
Internal energy at 0 K (Hartree): -476.148596
Internal energy at 298.15 K (Hartree): -476.139059
Enthalpy at 298.15 K (Hartree): -476.138115
Free energy at 298.15 K (Hartree): -476.183269
Heat capacity at 298.15 K (cal/mol K): 34.582
Atomization energy at 0 K (kcal/mol): -1653.2860396291
Atomization energy at 298.15 K (kcal/mol): -1663.298573233
Atomization enthalpy at 298.15 K (kcal/mol): -1673.374485246
Atomization free energy at 298.15 K (kcal/mol): -1531.6540876321