Molecule SMILES: CC1C2CCC2C1C=O
Rotational constants A, B, C (GHz): 2.08669, 1.78338, 1.39096
Dipole moment mu (Debye): 2.4235
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1062.827
Zero-point vibrational energy (Hartree): 0.182372
Internal energy at 0 K (Hartree): -387.07313
Internal energy at 298.15 K (Hartree): -387.064333
Enthalpy at 298.15 K (Hartree): -387.063389
Free energy at 298.15 K (Hartree): -387.106992
Heat capacity at 298.15 K (cal/mol K): 33.156
Atomization energy at 0 K (kcal/mol): -2027.5437023911
Atomization energy at 298.15 K (kcal/mol): -2040.6881334141
Atomization enthalpy at 298.15 K (kcal/mol): -2052.543033442
Atomization free energy at 298.15 K (kcal/mol): -1886.1665522001