Molecule SMILES: OC1CC2(CC1O2)C=O
Rotational constants A, B, C (GHz): 3.7491, 1.20806, 1.13137
Dipole moment mu (Debye): 1.1455
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1096.5207
Zero-point vibrational energy (Hartree): 0.13557
Internal energy at 0 K (Hartree): -458.944008
Internal energy at 298.15 K (Hartree): -458.936191
Enthalpy at 298.15 K (Hartree): -458.935247
Free energy at 298.15 K (Hartree): -458.976804
Heat capacity at 298.15 K (cal/mol K): 29.887
Atomization energy at 0 K (kcal/mol): -1673.8520195951
Atomization energy at 298.15 K (kcal/mol): -1684.055943444
Atomization enthalpy at 298.15 K (kcal/mol): -1693.538859452
Atomization free energy at 298.15 K (kcal/mol): -1558.0358210101