Molecule SMILES: CC(=O)C1CCCCO1
Rotational constants A, B, C (GHz): 3.12094, 1.15608, 0.91034
Dipole moment mu (Debye): 2.7251
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1322.3833
Zero-point vibrational energy (Hartree): 0.182459
Internal energy at 0 K (Hartree): -424.26291
Internal energy at 298.15 K (Hartree): -424.253832
Enthalpy at 298.15 K (Hartree): -424.252888
Free energy at 298.15 K (Hartree): -424.297858
Heat capacity at 298.15 K (cal/mol K): 33.965
Atomization energy at 0 K (kcal/mol): -2009.956507648
Atomization energy at 298.15 K (kcal/mol): -2022.923981133
Atomization enthalpy at 298.15 K (kcal/mol): -2034.778881161
Atomization free energy at 298.15 K (kcal/mol): -1869.0048085591