Molecule SMILES: CC1CC(=O)C1(O)CO
Rotational constants A, B, C (GHz): 2.28086, 1.47932, 1.10409
Dipole moment mu (Debye): 2.2274
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1160.8573
Zero-point vibrational energy (Hartree): 0.157071
Internal energy at 0 K (Hartree): -460.167709
Internal energy at 298.15 K (Hartree): -460.15818
Enthalpy at 298.15 K (Hartree): -460.157235
Free energy at 298.15 K (Hartree): -460.202088
Heat capacity at 298.15 K (cal/mol K): 35.372
Atomization energy at 0 K (kcal/mol): -1813.8837904901
Atomization energy at 298.15 K (kcal/mol): -1824.790524419
Atomization enthalpy at 298.15 K (kcal/mol): -1835.4588049281
Atomization free energy at 298.15 K (kcal/mol): -1685.68997688