Molecule SMILES: CC1CCC(=O)C1(C)O
Rotational constants A, B, C (GHz): 2.17766, 1.62891, 1.19639
Dipole moment mu (Debye): 2.5304
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1134.4454
Zero-point vibrational energy (Hartree): 0.181136
Internal energy at 0 K (Hartree): -424.270874
Internal energy at 298.15 K (Hartree): -424.261385
Enthalpy at 298.15 K (Hartree): -424.260441
Free energy at 298.15 K (Hartree): -424.304609
Heat capacity at 298.15 K (cal/mol K): 36.481
Atomization energy at 0 K (kcal/mol): -2014.9539893241
Atomization energy at 298.15 K (kcal/mol): -2027.6635566101
Atomization enthalpy at 298.15 K (kcal/mol): -2039.5184566381
Atomization free energy at 298.15 K (kcal/mol): -1873.2411218181