Molecule SMILES: N=COC1CC2CC1O2
Rotational constants A, B, C (GHz): 4.78191, 0.95698, 0.93618
Dipole moment mu (Debye): 4.8119
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1294.852
Zero-point vibrational energy (Hartree): 0.1486
Internal energy at 0 K (Hartree): -439.053664
Internal energy at 298.15 K (Hartree): -439.045852
Enthalpy at 298.15 K (Hartree): -439.044908
Free energy at 298.15 K (Hartree): -439.087991
Heat capacity at 298.15 K (cal/mol K): 29.231
Atomization energy at 0 K (kcal/mol): -1730.3912080041
Atomization energy at 298.15 K (kcal/mol): -1741.486822142
Atomization enthalpy at 298.15 K (kcal/mol): -1751.562734155
Atomization free energy at 298.15 K (kcal/mol): -1608.798161565