Molecule SMILES: C1COC(=O)C=C1C=O
Rotational constants A, B, C (GHz): 3.54921, 1.1334, 0.88018
Dipole moment mu (Debye): 2.0934
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.1012
HOMO-LUMO gap (Hartree): 0.1694
Electronic spatial extent r2 (Bohr^2): 1225.5653
Zero-point vibrational energy (Hartree): 0.113018
Internal energy at 0 K (Hartree): -457.820355
Internal energy at 298.15 K (Hartree): -457.812622
Enthalpy at 298.15 K (Hartree): -457.811678
Free energy at 298.15 K (Hartree): -457.853089
Heat capacity at 298.15 K (cal/mol K): 28.129
Atomization energy at 0 K (kcal/mol): -1596.6012691321
Atomization energy at 298.15 K (kcal/mol): -1605.080798249
Atomization enthalpy at 298.15 K (kcal/mol): -1613.377722247
Atomization free energy at 298.15 K (kcal/mol): -1494.117126761