Molecule SMILES: COCCC1COC1=O
Rotational constants A, B, C (GHz): 3.82355, 0.76191, 0.665
Dipole moment mu (Debye): 3.2935
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1673.972
Zero-point vibrational energy (Hartree): 0.158196
Internal energy at 0 K (Hartree): -460.175979
Internal energy at 298.15 K (Hartree): -460.166464
Enthalpy at 298.15 K (Hartree): -460.16552
Free energy at 298.15 K (Hartree): -460.211684
Heat capacity at 298.15 K (cal/mol K): 32.822
Atomization energy at 0 K (kcal/mol): -1819.0732899201
Atomization energy at 298.15 K (kcal/mol): -1829.9888089751
Atomization enthalpy at 298.15 K (kcal/mol): -1840.6577169931
Atomization free energy at 298.15 K (kcal/mol): -1691.7115532441