Molecule SMILES: O=CCCC1COCO1
Rotational constants A, B, C (GHz): 5.54352, 0.6646, 0.62626
Dipole moment mu (Debye): 2.2469
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1727.3581
Zero-point vibrational energy (Hartree): 0.158385
Internal energy at 0 K (Hartree): -460.168788
Internal energy at 298.15 K (Hartree): -460.159566
Enthalpy at 298.15 K (Hartree): -460.158622
Free energy at 298.15 K (Hartree): -460.204888
Heat capacity at 298.15 K (cal/mol K): 31.716
Atomization energy at 0 K (kcal/mol): -1814.5608727011
Atomization energy at 298.15 K (kcal/mol): -1825.6602518931
Atomization enthalpy at 298.15 K (kcal/mol): -1836.329159911
Atomization free energy at 298.15 K (kcal/mol): -1687.4470020801