Molecule SMILES: OCC1C(O)C1CC=O
Rotational constants A, B, C (GHz): 2.02901, 1.60817, 1.34222
Dipole moment mu (Debye): 3.4968
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1067.5572
Zero-point vibrational energy (Hartree): 0.158756
Internal energy at 0 K (Hartree): -460.143272
Internal energy at 298.15 K (Hartree): -460.134385
Enthalpy at 298.15 K (Hartree): -460.133441
Free energy at 298.15 K (Hartree): -460.17678
Heat capacity at 298.15 K (cal/mol K): 33.419
Atomization energy at 0 K (kcal/mol): -1798.5493530571
Atomization energy at 298.15 K (kcal/mol): -1809.8589477641
Atomization enthalpy at 298.15 K (kcal/mol): -1820.5278557821
Atomization free energy at 298.15 K (kcal/mol): -1669.8089791081