Molecule SMILES: CC1C2C(O)CC12C=O
Rotational constants A, B, C (GHz): 2.72746, 1.26786, 1.03474
Dipole moment mu (Debye): 2.4169
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1198.8313
Zero-point vibrational energy (Hartree): 0.15803
Internal energy at 0 K (Hartree): -423.010913
Internal energy at 298.15 K (Hartree): -423.001937
Enthalpy at 298.15 K (Hartree): -423.000993
Free energy at 298.15 K (Hartree): -423.044392
Heat capacity at 298.15 K (cal/mol K): 33.709
Atomization energy at 0 K (kcal/mol): -1852.1687420891
Atomization energy at 298.15 K (kcal/mol): -1863.423116004
Atomization enthalpy at 298.15 K (kcal/mol): -1874.092024022
Atomization free energy at 298.15 K (kcal/mol): -1723.666194051