Molecule SMILES: CC1C2CCC(C)C12O
Rotational constants A, B, C (GHz): 1.76489, 1.65158, 1.45468
Dipole moment mu (Debye): 1.2478
Isotropic polarizability alpha (Bohr^3): 84.62
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1141.3934
Zero-point vibrational energy (Hartree): 0.205833
Internal energy at 0 K (Hartree): -388.295357
Internal energy at 298.15 K (Hartree): -388.285794
Enthalpy at 298.15 K (Hartree): -388.284849
Free energy at 298.15 K (Hartree): -388.328948
Heat capacity at 298.15 K (cal/mol K): 37.139
Atomization energy at 0 K (kcal/mol): -2166.6505250201
Atomization energy at 298.15 K (kcal/mol): -2181.0913896371
Atomization enthalpy at 298.15 K (kcal/mol): -2194.131654166
Atomization free energy at 298.15 K (kcal/mol): -2011.7323581181