Molecule SMILES: CC1C2C1C1(CC1)C2=O
Rotational constants A, B, C (GHz): 2.82043, 1.34874, 1.04593
Dipole moment mu (Debye): 3.3918
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1201.5021
Zero-point vibrational energy (Hartree): 0.158604
Internal energy at 0 K (Hartree): -385.872607
Internal energy at 298.15 K (Hartree): -385.86422
Enthalpy at 298.15 K (Hartree): -385.863275
Free energy at 298.15 K (Hartree): -385.905405
Heat capacity at 298.15 K (cal/mol K): 32.305
Atomization energy at 0 K (kcal/mol): -1902.0563350981
Atomization energy at 298.15 K (kcal/mol): -1913.6809393231
Atomization enthalpy at 298.15 K (kcal/mol): -1924.349219832
Atomization free energy at 298.15 K (kcal/mol): -1773.382477103