Molecule SMILES: O=CC1CC2C1OC2=O
Rotational constants A, B, C (GHz): 2.91932, 1.3779, 1.26809
Dipole moment mu (Debye): 5.3172
Isotropic polarizability alpha (Bohr^3): 65.01
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1020.2819
Zero-point vibrational energy (Hartree): 0.112161
Internal energy at 0 K (Hartree): -457.77715
Internal energy at 298.15 K (Hartree): -457.769647
Enthalpy at 298.15 K (Hartree): -457.768703
Free energy at 298.15 K (Hartree): -457.809969
Heat capacity at 298.15 K (cal/mol K): 27.336
Atomization energy at 0 K (kcal/mol): -1569.4897427871
Atomization energy at 298.15 K (kcal/mol): -1578.1135989741
Atomization enthalpy at 298.15 K (kcal/mol): -1586.4105229721
Atomization free energy at 298.15 K (kcal/mol): -1467.0589386811