Molecule SMILES: CCC1C2CC(=O)C1O2
Rotational constants A, B, C (GHz): 2.39109, 1.47495, 1.19892
Dipole moment mu (Debye): 3.0721
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1125.0114
Zero-point vibrational energy (Hartree): 0.159464
Internal energy at 0 K (Hartree): -423.021635
Internal energy at 298.15 K (Hartree): -423.013504
Enthalpy at 298.15 K (Hartree): -423.01256
Free energy at 298.15 K (Hartree): -423.054723
Heat capacity at 298.15 K (cal/mol K): 31.157
Atomization energy at 0 K (kcal/mol): -1858.8968935871
Atomization energy at 298.15 K (kcal/mol): -1870.6815126071
Atomization enthalpy at 298.15 K (kcal/mol): -1881.350420625
Atomization free energy at 298.15 K (kcal/mol): -1730.1489895301