Molecule SMILES: OCC1CC(CC=O)O1
Rotational constants A, B, C (GHz): 3.41619, 0.80462, 0.71188
Dipole moment mu (Debye): 2.7877
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1575.1272
Zero-point vibrational energy (Hartree): 0.15735
Internal energy at 0 K (Hartree): -460.148333
Internal energy at 298.15 K (Hartree): -460.138792
Enthalpy at 298.15 K (Hartree): -460.137848
Free energy at 298.15 K (Hartree): -460.184575
Heat capacity at 298.15 K (cal/mol K): 33.478
Atomization energy at 0 K (kcal/mol): -1801.7251761061
Atomization energy at 298.15 K (kcal/mol): -1812.6243799271
Atomization enthalpy at 298.15 K (kcal/mol): -1823.2932879451
Atomization free energy at 298.15 K (kcal/mol): -1674.7004117631