Molecule SMILES: CC1(O)C(O)CC1=O
Rotational constants A, B, C (GHz): 2.78037, 1.96187, 1.5184
Dipole moment mu (Debye): 2.2976
Isotropic polarizability alpha (Bohr^3): 61.03
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 877.9445
Zero-point vibrational energy (Hartree): 0.126841
Internal energy at 0 K (Hartree): -420.877118
Internal energy at 298.15 K (Hartree): -420.8682
Enthalpy at 298.15 K (Hartree): -420.867256
Free energy at 298.15 K (Hartree): -420.910612
Heat capacity at 298.15 K (cal/mol K): 31.989
Atomization energy at 0 K (kcal/mol): -1535.7259935331
Atomization energy at 298.15 K (kcal/mol): -1544.34984972
Atomization enthalpy at 298.15 K (kcal/mol): -1553.240397232
Atomization free energy at 298.15 K (kcal/mol): -1429.4749146351