Molecule SMILES: CC(O)C1CC=CCO1
Rotational constants A, B, C (GHz): 3.14653, 1.15889, 1.00272
Dipole moment mu (Debye): 2.0646
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1271.4675
Zero-point vibrational energy (Hartree): 0.182736
Internal energy at 0 K (Hartree): -424.236832
Internal energy at 298.15 K (Hartree): -424.227839
Enthalpy at 298.15 K (Hartree): -424.226895
Free energy at 298.15 K (Hartree): -424.270356
Heat capacity at 298.15 K (cal/mol K): 34.596
Atomization energy at 0 K (kcal/mol): -1993.5923279461
Atomization energy at 298.15 K (kcal/mol): -2006.6131396961
Atomization enthalpy at 298.15 K (kcal/mol): -2018.468039724
Atomization free energy at 298.15 K (kcal/mol): -1851.7470560411