Molecule SMILES: OCC(=O)CC1CO1
Rotational constants A, B, C (GHz): 5.51851, 0.97614, 0.94053
Dipole moment mu (Debye): 3.6004
Isotropic polarizability alpha (Bohr^3): 61.84
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1237.288
Zero-point vibrational energy (Hartree): 0.128118
Internal energy at 0 K (Hartree): -420.863401
Internal energy at 298.15 K (Hartree): -420.854928
Enthalpy at 298.15 K (Hartree): -420.853984
Free energy at 298.15 K (Hartree): -420.898255
Heat capacity at 298.15 K (cal/mol K): 29.394
Atomization energy at 0 K (kcal/mol): -1527.1184525801
Atomization energy at 298.15 K (kcal/mol): -1536.021550272
Atomization enthalpy at 298.15 K (kcal/mol): -1544.9120977841
Atomization free energy at 298.15 K (kcal/mol): -1421.720785922