Molecule SMILES: CC1C2C(=O)C(C)C12O
Rotational constants A, B, C (GHz): 1.91213, 1.53503, 1.38202
Dipole moment mu (Debye): 3.8882
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1103.9666
Zero-point vibrational energy (Hartree): 0.156728
Internal energy at 0 K (Hartree): -423.016578
Internal energy at 298.15 K (Hartree): -423.007124
Enthalpy at 298.15 K (Hartree): -423.00618
Free energy at 298.15 K (Hartree): -423.050368
Heat capacity at 298.15 K (cal/mol K): 35.21
Atomization energy at 0 K (kcal/mol): -1855.7235805741
Atomization energy at 298.15 K (kcal/mol): -1866.678005187
Atomization enthalpy at 298.15 K (kcal/mol): -1877.346913205
Atomization free energy at 298.15 K (kcal/mol): -1727.416187835