Molecule SMILES: CC(=O)C1CC(CO)O1
Rotational constants A, B, C (GHz): 2.8084, 1.03448, 0.92024
Dipole moment mu (Debye): 1.5144
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1339.951
Zero-point vibrational energy (Hartree): 0.156796
Internal energy at 0 K (Hartree): -460.159422
Internal energy at 298.15 K (Hartree): -460.149663
Enthalpy at 298.15 K (Hartree): -460.148719
Free energy at 298.15 K (Hartree): -460.196106
Heat capacity at 298.15 K (cal/mol K): 34.35
Atomization energy at 0 K (kcal/mol): -1808.6836234071
Atomization energy at 298.15 K (kcal/mol): -1819.4460302661
Atomization enthalpy at 298.15 K (kcal/mol): -1830.114938284
Atomization free energy at 298.15 K (kcal/mol): -1681.9362180421