Molecule SMILES: O=CC1OC2(CC2)C1=O
Rotational constants A, B, C (GHz): 2.77246, 1.3551, 1.10484
Dipole moment mu (Debye): 2.0686
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1105.744
Zero-point vibrational energy (Hartree): 0.109541
Internal energy at 0 K (Hartree): -457.744629
Internal energy at 298.15 K (Hartree): -457.73639
Enthalpy at 298.15 K (Hartree): -457.735446
Free energy at 298.15 K (Hartree): -457.778188
Heat capacity at 298.15 K (cal/mol K): 29.589
Atomization energy at 0 K (kcal/mol): -1549.0825225981
Atomization energy at 298.15 K (kcal/mol): -1557.244532161
Atomization enthalpy at 298.15 K (kcal/mol): -1565.541456159
Atomization free energy at 298.15 K (kcal/mol): -1447.116075152