Molecule SMILES: OC12C3C1C1C3C2C1=O
Rotational constants A, B, C (GHz): 3.16803, 1.74082, 1.44503
Dipole moment mu (Debye): 2.1255
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 895.6905
Zero-point vibrational energy (Hartree): 0.112845
Internal energy at 0 K (Hartree): -420.555913
Internal energy at 298.15 K (Hartree): -420.549374
Enthalpy at 298.15 K (Hartree): -420.54843
Free energy at 298.15 K (Hartree): -420.586652
Heat capacity at 298.15 K (cal/mol K): 26.831
Atomization energy at 0 K (kcal/mol): -1567.337386917
Atomization energy at 298.15 K (kcal/mol): -1576.5667892891
Atomization enthalpy at 298.15 K (kcal/mol): -1584.863713287
Atomization free energy at 298.15 K (kcal/mol): -1463.857387763