Molecule SMILES: ON=C1C2CC(O2)C1=O
Rotational constants A, B, C (GHz): 3.0429, 1.53007, 1.19325
Dipole moment mu (Debye): 2.7791
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0682
HOMO-LUMO gap (Hartree): 0.1657
Electronic spatial extent r2 (Bohr^2): 1001.5855
Zero-point vibrational energy (Hartree): 0.100904
Internal energy at 0 K (Hartree): -473.751365
Internal energy at 298.15 K (Hartree): -473.744214
Enthalpy at 298.15 K (Hartree): -473.743269
Free energy at 298.15 K (Hartree): -473.783079
Heat capacity at 298.15 K (cal/mol K): 27.348
Atomization energy at 0 K (kcal/mol): -1404.7052518781
Atomization energy at 298.15 K (kcal/mol): -1412.6608109801
Atomization enthalpy at 298.15 K (kcal/mol): -1420.364111464
Atomization free energy at 298.15 K (kcal/mol): -1307.958424294