Molecule SMILES: OCC1CC(=O)CC1O
Rotational constants A, B, C (GHz): 2.55592, 1.19192, 0.92014
Dipole moment mu (Debye): 3.6379
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1280.3191
Zero-point vibrational energy (Hartree): 0.158133
Internal energy at 0 K (Hartree): -460.186666
Internal energy at 298.15 K (Hartree): -460.177411
Enthalpy at 298.15 K (Hartree): -460.176467
Free energy at 298.15 K (Hartree): -460.220979
Heat capacity at 298.15 K (cal/mol K): 34.289
Atomization energy at 0 K (kcal/mol): -1825.7794786031
Atomization energy at 298.15 K (kcal/mol): -1836.858149998
Atomization enthalpy at 298.15 K (kcal/mol): -1847.527058016
Atomization free energy at 298.15 K (kcal/mol): -1697.544249399