Molecule SMILES: OC1CCOCCC=C1
Rotational constants A, B, C (GHz): 2.383, 1.43303, 1.03392
Dipole moment mu (Debye): 1.8679
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1209.3329
Zero-point vibrational energy (Hartree): 0.183818
Internal energy at 0 K (Hartree): -424.220284
Internal energy at 298.15 K (Hartree): -424.211643
Enthalpy at 298.15 K (Hartree): -424.210699
Free energy at 298.15 K (Hartree): -424.253155
Heat capacity at 298.15 K (cal/mol K): 33.957
Atomization energy at 0 K (kcal/mol): -1983.208309014
Atomization energy at 298.15 K (kcal/mol): -1996.450003932
Atomization enthalpy at 298.15 K (kcal/mol): -2008.30490396
Atomization free energy at 298.15 K (kcal/mol): -1840.9532737321