Molecule SMILES: CC1C2CC2C1(C)C=O
Rotational constants A, B, C (GHz): 2.18026, 1.4518, 1.36177
Dipole moment mu (Debye): 2.3243
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1122.6722
Zero-point vibrational energy (Hartree): 0.180817
Internal energy at 0 K (Hartree): -387.076433
Internal energy at 298.15 K (Hartree): -387.067169
Enthalpy at 298.15 K (Hartree): -387.066224
Free energy at 298.15 K (Hartree): -387.110114
Heat capacity at 298.15 K (cal/mol K): 35.257
Atomization energy at 0 K (kcal/mol): -2029.6163646181
Atomization energy at 298.15 K (kcal/mol): -2042.4677489381
Atomization enthalpy at 298.15 K (kcal/mol): -2054.322021457
Atomization free energy at 298.15 K (kcal/mol): -1888.1256352981