Molecule SMILES: OCC12CC(=NO)C1O2
Rotational constants A, B, C (GHz): 4.54893, 0.90214, 0.82071
Dipole moment mu (Debye): 1.2278
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1361.5462
Zero-point vibrational energy (Hartree): 0.122224
Internal energy at 0 K (Hartree): -474.926136
Internal energy at 298.15 K (Hartree): -474.917504
Enthalpy at 298.15 K (Hartree): -474.91656
Free energy at 298.15 K (Hartree): -474.959864
Heat capacity at 298.15 K (cal/mol K): 31.864
Atomization energy at 0 K (kcal/mol): -1514.033007403
Atomization energy at 298.15 K (kcal/mol): -1522.836331164
Atomization enthalpy at 298.15 K (kcal/mol): -1531.726251167
Atomization free energy at 298.15 K (kcal/mol): -1405.179021173