Molecule SMILES: OC1C2CCC(=O)C12O
Rotational constants A, B, C (GHz): 2.15936, 1.77755, 1.38635
Dipole moment mu (Debye): 1.7323
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 996.2129
Zero-point vibrational energy (Hartree): 0.135593
Internal energy at 0 K (Hartree): -458.97423
Internal energy at 298.15 K (Hartree): -458.966066
Enthalpy at 298.15 K (Hartree): -458.965121
Free energy at 298.15 K (Hartree): -459.006606
Heat capacity at 298.15 K (cal/mol K): 31.686
Atomization energy at 0 K (kcal/mol): -1692.8165965931
Atomization energy at 298.15 K (kcal/mol): -1702.8027748191
Atomization enthalpy at 298.15 K (kcal/mol): -1712.2850633181
Atomization free energy at 298.15 K (kcal/mol): -1576.736844228