Molecule SMILES: COCCC1CO1
Rotational constants A, B, C (GHz): 10.2139, 1.04009, 0.99956
Dipole moment mu (Debye): 1.1693
Isotropic polarizability alpha (Bohr^3): 61.81
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.092
HOMO-LUMO gap (Hartree): 0.3461
Electronic spatial extent r2 (Bohr^2): 1168.8541
Zero-point vibrational energy (Hartree): 0.146851
Internal energy at 0 K (Hartree): -346.817778
Internal energy at 298.15 K (Hartree): -346.809677
Enthalpy at 298.15 K (Hartree): -346.808733
Free energy at 298.15 K (Hartree): -346.850884
Heat capacity at 298.15 K (cal/mol K): 27.554
Atomization energy at 0 K (kcal/mol): -1538.67089327
Atomization energy at 298.15 K (kcal/mol): -1548.695977054
Atomization enthalpy at 298.15 K (kcal/mol): -1558.18014808
Atomization free energy at 298.15 K (kcal/mol): -1428.188521185