Molecule SMILES: CC1C2CC(=O)C(C)C12
Rotational constants A, B, C (GHz): 2.16327, 1.62725, 1.36773
Dipole moment mu (Debye): 2.7151
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1088.3812
Zero-point vibrational energy (Hartree): 0.182626
Internal energy at 0 K (Hartree): -387.11915
Internal energy at 298.15 K (Hartree): -387.110336
Enthalpy at 298.15 K (Hartree): -387.109392
Free energy at 298.15 K (Hartree): -387.152265
Heat capacity at 298.15 K (cal/mol K): 34.096
Atomization energy at 0 K (kcal/mol): -2056.421666571
Atomization energy at 298.15 K (kcal/mol): -2069.5554299411
Atomization enthalpy at 298.15 K (kcal/mol): -2081.410329969
Atomization free energy at 298.15 K (kcal/mol): -1914.5757671571