Molecule SMILES: ON=C1C2CC1(O2)C=O
Rotational constants A, B, C (GHz): 2.75632, 1.27778, 1.02874
Dipole moment mu (Debye): 2.0381
Isotropic polarizability alpha (Bohr^3): 67.64
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1136.3395
Zero-point vibrational energy (Hartree): 0.097794
Internal energy at 0 K (Hartree): -473.689594
Internal energy at 298.15 K (Hartree): -473.681385
Enthalpy at 298.15 K (Hartree): -473.680441
Free energy at 298.15 K (Hartree): -473.723112
Heat capacity at 298.15 K (cal/mol K): 29.485
Atomization energy at 0 K (kcal/mol): -1365.9433934391
Atomization energy at 298.15 K (kcal/mol): -1373.235048019
Atomization enthalpy at 298.15 K (kcal/mol): -1380.938976012
Atomization free energy at 298.15 K (kcal/mol): -1270.3285920911