Molecule SMILES: CC1CC2(C)CC12C=O
Rotational constants A, B, C (GHz): 2.21545, 1.54092, 1.10291
Dipole moment mu (Debye): 2.9472
Isotropic polarizability alpha (Bohr^3): 84.94
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1193.5584
Zero-point vibrational energy (Hartree): 0.180858
Internal energy at 0 K (Hartree): -387.090981
Internal energy at 298.15 K (Hartree): -387.081602
Enthalpy at 298.15 K (Hartree): -387.080658
Free energy at 298.15 K (Hartree): -387.124657
Heat capacity at 298.15 K (cal/mol K): 35.474
Atomization energy at 0 K (kcal/mol): -2038.7453655501
Atomization energy at 298.15 K (kcal/mol): -2051.5245863351
Atomization enthalpy at 298.15 K (kcal/mol): -2063.379486363
Atomization free energy at 298.15 K (kcal/mol): -1897.2514986851