Molecule SMILES: OC(CC1CO1)C=O
Rotational constants A, B, C (GHz): 5.95273, 0.98478, 0.92785
Dipole moment mu (Debye): 2.381
Isotropic polarizability alpha (Bohr^3): 62.5
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1219.7666
Zero-point vibrational energy (Hartree): 0.128158
Internal energy at 0 K (Hartree): -420.857426
Internal energy at 298.15 K (Hartree): -420.849089
Enthalpy at 298.15 K (Hartree): -420.848145
Free energy at 298.15 K (Hartree): -420.891119
Heat capacity at 298.15 K (cal/mol K): 29.237
Atomization energy at 0 K (kcal/mol): -1523.369086305
Atomization energy at 298.15 K (kcal/mol): -1532.3575252211
Atomization enthalpy at 298.15 K (kcal/mol): -1541.248072733
Atomization free energy at 298.15 K (kcal/mol): -1417.2428816981