Molecule SMILES: O=C1CCC1C1CO1
Rotational constants A, B, C (GHz): 3.93447, 1.48364, 1.14113
Dipole moment mu (Debye): 1.463
Isotropic polarizability alpha (Bohr^3): 65.52
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1018.5429
Zero-point vibrational energy (Hartree): 0.129404
Internal energy at 0 K (Hartree): -383.72116
Internal energy at 298.15 K (Hartree): -383.713566
Enthalpy at 298.15 K (Hartree): -383.712621
Free energy at 298.15 K (Hartree): -383.754056
Heat capacity at 298.15 K (cal/mol K): 27.319
Atomization energy at 0 K (kcal/mol): -1574.5367976741
Atomization energy at 298.15 K (kcal/mol): -1583.992103286
Atomization enthalpy at 298.15 K (kcal/mol): -1592.882023289
Atomization free energy at 298.15 K (kcal/mol): -1468.1664920661