Molecule SMILES: CC1C(C)C1(C)C=O
Rotational constants A, B, C (GHz): 2.96367, 1.45099, 1.3267
Dipole moment mu (Debye): 3.2729
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1062.1259
Zero-point vibrational energy (Hartree): 0.174349
Internal energy at 0 K (Hartree): -349.017978
Internal energy at 298.15 K (Hartree): -349.008288
Enthalpy at 298.15 K (Hartree): -349.007344
Free energy at 298.15 K (Hartree): -349.052235
Heat capacity at 298.15 K (cal/mol K): 34.536
Atomization energy at 0 K (kcal/mol): -1896.7833769711
Atomization energy at 298.15 K (kcal/mol): -1908.4782622041
Atomization enthalpy at 298.15 K (kcal/mol): -1919.740793736
Atomization free energy at 298.15 K (kcal/mol): -1764.7812112401