Molecule SMILES: OC1CC2(C1)CC(=O)O2
Rotational constants A, B, C (GHz): 5.69873, 0.87157, 0.86399
Dipole moment mu (Debye): 2.7758
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1330.6162
Zero-point vibrational energy (Hartree): 0.135183
Internal energy at 0 K (Hartree): -458.979139
Internal energy at 298.15 K (Hartree): -458.971087
Enthalpy at 298.15 K (Hartree): -458.970143
Free energy at 298.15 K (Hartree): -459.012068
Heat capacity at 298.15 K (cal/mol K): 30.785
Atomization energy at 0 K (kcal/mol): -1695.8970382741
Atomization energy at 298.15 K (kcal/mol): -1705.9534975081
Atomization enthalpy at 298.15 K (kcal/mol): -1715.436413516
Atomization free energy at 298.15 K (kcal/mol): -1580.1642983861