Molecule SMILES: CC(=O)OC1CCCO1
Rotational constants A, B, C (GHz): 3.79978, 0.94543, 0.92367
Dipole moment mu (Debye): 3.1898
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1368.448
Zero-point vibrational energy (Hartree): 0.158896
Internal energy at 0 K (Hartree): -460.216756
Internal energy at 298.15 K (Hartree): -460.207525
Enthalpy at 298.15 K (Hartree): -460.206581
Free energy at 298.15 K (Hartree): -460.252875
Heat capacity at 298.15 K (cal/mol K): 32.201
Atomization energy at 0 K (kcal/mol): -1844.6612244131
Atomization energy at 298.15 K (kcal/mol): -1855.754956024
Atomization enthalpy at 298.15 K (kcal/mol): -1866.423864042
Atomization free energy at 298.15 K (kcal/mol): -1717.5592764631