Molecule SMILES: O=CCC1COC1C=O
Rotational constants A, B, C (GHz): 2.52348, 1.08541, 0.82721
Dipole moment mu (Debye): 2.2233
Isotropic polarizability alpha (Bohr^3): 69.2
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1345.3055
Zero-point vibrational energy (Hartree): 0.132777
Internal energy at 0 K (Hartree): -458.950206
Internal energy at 298.15 K (Hartree): -458.940914
Enthalpy at 298.15 K (Hartree): -458.93997
Free energy at 298.15 K (Hartree): -458.986451
Heat capacity at 298.15 K (cal/mol K): 31.286
Atomization energy at 0 K (kcal/mol): -1677.7413203771
Atomization energy at 298.15 K (kcal/mol): -1687.019668451
Atomization enthalpy at 298.15 K (kcal/mol): -1696.502584459
Atomization free energy at 298.15 K (kcal/mol): -1564.0894003331