Molecule SMILES: CC1C2C1C(=O)C2C
Rotational constants A, B, C (GHz): 3.13227, 1.80816, 1.48108
Dipole moment mu (Debye): 3.2223
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 937.3896
Zero-point vibrational energy (Hartree): 0.153059
Internal energy at 0 K (Hartree): -347.802642
Internal energy at 298.15 K (Hartree): -347.794621
Enthalpy at 298.15 K (Hartree): -347.793677
Free energy at 298.15 K (Hartree): -347.83481
Heat capacity at 298.15 K (cal/mol K): 30.088
Atomization energy at 0 K (kcal/mol): -1762.000718861
Atomization energy at 298.15 K (kcal/mol): -1772.9658111271
Atomization enthalpy at 298.15 K (kcal/mol): -1783.042350649
Atomization free energy at 298.15 K (kcal/mol): -1642.0586486011