Molecule SMILES: OC1COCC=CC1O
Rotational constants A, B, C (GHz): 2.38368, 1.54944, 1.08682
Dipole moment mu (Debye): 3.3143
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1132.631
Zero-point vibrational energy (Hartree): 0.159765
Internal energy at 0 K (Hartree): -460.147554
Internal energy at 298.15 K (Hartree): -460.138813
Enthalpy at 298.15 K (Hartree): -460.137869
Free energy at 298.15 K (Hartree): -460.180987
Heat capacity at 298.15 K (cal/mol K): 33.273
Atomization energy at 0 K (kcal/mol): -1801.2363465951
Atomization energy at 298.15 K (kcal/mol): -1812.637557616
Atomization enthalpy at 298.15 K (kcal/mol): -1823.306465634
Atomization free energy at 298.15 K (kcal/mol): -1672.448909471