Molecule SMILES: OCCC(=O)C1CO1
Rotational constants A, B, C (GHz): 3.86375, 1.1335, 0.94142
Dipole moment mu (Debye): 1.2842
Isotropic polarizability alpha (Bohr^3): 61.64
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1202.8026
Zero-point vibrational energy (Hartree): 0.128035
Internal energy at 0 K (Hartree): -420.85882
Internal energy at 298.15 K (Hartree): -420.850115
Enthalpy at 298.15 K (Hartree): -420.849171
Free energy at 298.15 K (Hartree): -420.89312
Heat capacity at 298.15 K (cal/mol K): 29.888
Atomization energy at 0 K (kcal/mol): -1524.243833851
Atomization energy at 298.15 K (kcal/mol): -1533.0013494551
Atomization enthalpy at 298.15 K (kcal/mol): -1541.891896967
Atomization free energy at 298.15 K (kcal/mol): -1418.498527207