Molecule SMILES: CC1C2CC1(C)C(=O)C2
Rotational constants A, B, C (GHz): 2.40523, 1.67431, 1.27839
Dipole moment mu (Debye): 3.0042
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1087.154
Zero-point vibrational energy (Hartree): 0.182763
Internal energy at 0 K (Hartree): -387.113106
Internal energy at 298.15 K (Hartree): -387.104526
Enthalpy at 298.15 K (Hartree): -387.103581
Free energy at 298.15 K (Hartree): -387.14574
Heat capacity at 298.15 K (cal/mol K): 33.839
Atomization energy at 0 K (kcal/mol): -2052.6290021751
Atomization energy at 298.15 K (kcal/mol): -2065.9096026511
Atomization enthalpy at 298.15 K (kcal/mol): -2077.76387517
Atomization free energy at 298.15 K (kcal/mol): -1910.4812709321