Molecule SMILES: CC1CC2CC12C(C)=O
Rotational constants A, B, C (GHz): 2.43643, 1.41314, 1.09871
Dipole moment mu (Debye): 2.8781
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1203.531
Zero-point vibrational energy (Hartree): 0.18109
Internal energy at 0 K (Hartree): -387.094134
Internal energy at 298.15 K (Hartree): -387.084762
Enthalpy at 298.15 K (Hartree): -387.083818
Free energy at 298.15 K (Hartree): -387.128374
Heat capacity at 298.15 K (cal/mol K): 35.243
Atomization energy at 0 K (kcal/mol): -2040.7239014271
Atomization energy at 298.15 K (kcal/mol): -2053.5075147751
Atomization enthalpy at 298.15 K (kcal/mol): -2065.362414803
Atomization free energy at 298.15 K (kcal/mol): -1899.5839496381