Molecule SMILES: OCC1CCC(O1)C=O
Rotational constants A, B, C (GHz): 2.47924, 1.2428, 0.93578
Dipole moment mu (Debye): 4.1968
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1275.2328
Zero-point vibrational energy (Hartree): 0.158674
Internal energy at 0 K (Hartree): -460.171749
Internal energy at 298.15 K (Hartree): -460.162641
Enthalpy at 298.15 K (Hartree): -460.161696
Free energy at 298.15 K (Hartree): -460.206814
Heat capacity at 298.15 K (cal/mol K): 32.583
Atomization energy at 0 K (kcal/mol): -1816.4189268501
Atomization energy at 298.15 K (kcal/mol): -1827.589842068
Atomization enthalpy at 298.15 K (kcal/mol): -1838.258122577
Atomization free energy at 298.15 K (kcal/mol): -1688.6555844141