Molecule SMILES: CC1(O)CCC(O)C1=O
Rotational constants A, B, C (GHz): 2.45222, 1.44866, 1.15805
Dipole moment mu (Debye): 1.4733
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1125.2048
Zero-point vibrational energy (Hartree): 0.157651
Internal energy at 0 K (Hartree): -460.193357
Internal energy at 298.15 K (Hartree): -460.184111
Enthalpy at 298.15 K (Hartree): -460.183167
Free energy at 298.15 K (Hartree): -460.227243
Heat capacity at 298.15 K (cal/mol K): 35.103
Atomization energy at 0 K (kcal/mol): -1829.9781413221
Atomization energy at 298.15 K (kcal/mol): -1841.0624602981
Atomization enthalpy at 298.15 K (kcal/mol): -1851.731368316
Atomization free energy at 298.15 K (kcal/mol): -1701.474965775