Molecule SMILES: CC1(CCC2CC12)C=O
Rotational constants A, B, C (GHz): 2.77736, 1.33363, 1.22455
Dipole moment mu (Debye): 2.7796
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1136.4268
Zero-point vibrational energy (Hartree): 0.182802
Internal energy at 0 K (Hartree): -387.107485
Internal energy at 298.15 K (Hartree): -387.098836
Enthalpy at 298.15 K (Hartree): -387.097892
Free energy at 298.15 K (Hartree): -387.140629
Heat capacity at 298.15 K (cal/mol K): 33.624
Atomization energy at 0 K (kcal/mol): -2049.1017740861
Atomization energy at 298.15 K (kcal/mol): -2062.3390764411
Atomization enthalpy at 298.15 K (kcal/mol): -2074.193976469
Atomization free energy at 298.15 K (kcal/mol): -1907.2740724331