Molecule SMILES: OC1C2(O)CC2C11CO1
Rotational constants A, B, C (GHz): 2.7381, 1.43648, 1.21662
Dipole moment mu (Debye): 2.8189
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1061.488
Zero-point vibrational energy (Hartree): 0.133639
Internal energy at 0 K (Hartree): -458.894875
Internal energy at 298.15 K (Hartree): -458.886283
Enthalpy at 298.15 K (Hartree): -458.885339
Free energy at 298.15 K (Hartree): -458.927791
Heat capacity at 298.15 K (cal/mol K): 32.617
Atomization energy at 0 K (kcal/mol): -1643.0206198981
Atomization energy at 298.15 K (kcal/mol): -1652.738224272
Atomization enthalpy at 298.15 K (kcal/mol): -1662.22114028
Atomization free energy at 298.15 K (kcal/mol): -1527.279722393