Molecule SMILES: OC1C2CC1(CC=O)O2
Rotational constants A, B, C (GHz): 3.33014, 1.05737, 0.95229
Dipole moment mu (Debye): 3.9003
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1245.964
Zero-point vibrational energy (Hartree): 0.13326
Internal energy at 0 K (Hartree): -458.896622
Internal energy at 298.15 K (Hartree): -458.887976
Enthalpy at 298.15 K (Hartree): -458.887032
Free energy at 298.15 K (Hartree): -458.930976
Heat capacity at 298.15 K (cal/mol K): 31.543
Atomization energy at 0 K (kcal/mol): -1644.1168781211
Atomization energy at 298.15 K (kcal/mol): -1653.800597009
Atomization enthalpy at 298.15 K (kcal/mol): -1663.283513017
Atomization free energy at 298.15 K (kcal/mol): -1529.2783385581