Molecule SMILES: CC1(O)CC(=O)C1(C)O
Rotational constants A, B, C (GHz): 2.09986, 1.55241, 1.37519
Dipole moment mu (Debye): 4.2189
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1074.5607
Zero-point vibrational energy (Hartree): 0.155116
Internal energy at 0 K (Hartree): -460.173343
Internal energy at 298.15 K (Hartree): -460.16349
Enthalpy at 298.15 K (Hartree): -460.162546
Free energy at 298.15 K (Hartree): -460.207142
Heat capacity at 298.15 K (cal/mol K): 37.478
Atomization energy at 0 K (kcal/mol): -1817.4191761961
Atomization energy at 298.15 K (kcal/mol): -1828.122597209
Atomization enthalpy at 298.15 K (kcal/mol): -1838.791505227
Atomization free energy at 298.15 K (kcal/mol): -1688.861407366