Molecule SMILES: CC(=O)CC1CCCO1
Rotational constants A, B, C (GHz): 3.50524, 0.94756, 0.84239
Dipole moment mu (Debye): 3.4434
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1441.1056
Zero-point vibrational energy (Hartree): 0.18184
Internal energy at 0 K (Hartree): -424.2601
Internal energy at 298.15 K (Hartree): -424.250488
Enthalpy at 298.15 K (Hartree): -424.249544
Free energy at 298.15 K (Hartree): -424.296254
Heat capacity at 298.15 K (cal/mol K): 34.25
Atomization energy at 0 K (kcal/mol): -2008.1932073581
Atomization energy at 298.15 K (kcal/mol): -2020.8255910371
Atomization enthalpy at 298.15 K (kcal/mol): -2032.680491065
Atomization free energy at 298.15 K (kcal/mol): -1867.9982841231