Molecule SMILES: CC1(CC=O)C(O)C1O
Rotational constants A, B, C (GHz): 3.16698, 0.92213, 0.87819
Dipole moment mu (Debye): 4.0312
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1375.8611
Zero-point vibrational energy (Hartree): 0.155416
Internal energy at 0 K (Hartree): -460.143478
Internal energy at 298.15 K (Hartree): -460.133251
Enthalpy at 298.15 K (Hartree): -460.132307
Free energy at 298.15 K (Hartree): -460.179109
Heat capacity at 298.15 K (cal/mol K): 36.586
Atomization energy at 0 K (kcal/mol): -1798.6786199111
Atomization energy at 298.15 K (kcal/mol): -1809.147352558
Atomization enthalpy at 298.15 K (kcal/mol): -1819.8162605761
Atomization free energy at 298.15 K (kcal/mol): -1671.270447569