Molecule SMILES: COC1OCCC1C=O
Rotational constants A, B, C (GHz): 2.19563, 1.40578, 0.97962
Dipole moment mu (Debye): 2.6543
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1237.8088
Zero-point vibrational energy (Hartree): 0.158458
Internal energy at 0 K (Hartree): -460.172965
Internal energy at 298.15 K (Hartree): -460.163652
Enthalpy at 298.15 K (Hartree): -460.162708
Free energy at 298.15 K (Hartree): -460.208326
Heat capacity at 298.15 K (cal/mol K): 32.411
Atomization energy at 0 K (kcal/mol): -1817.1819777941
Atomization energy at 298.15 K (kcal/mol): -1828.224253667
Atomization enthalpy at 298.15 K (kcal/mol): -1838.893161685
Atomization free energy at 298.15 K (kcal/mol): -1689.604378022