Molecule SMILES: CC12C3CC1C1(CO1)C23
Rotational constants A, B, C (GHz): 3.00775, 1.55756, 1.29742
Dipole moment mu (Debye): 1.755
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0978
HOMO-LUMO gap (Hartree): 0.3377
Electronic spatial extent r2 (Bohr^2): 1046.1424
Zero-point vibrational energy (Hartree): 0.159284
Internal energy at 0 K (Hartree): -385.818223
Internal energy at 298.15 K (Hartree): -385.810603
Enthalpy at 298.15 K (Hartree): -385.809659
Free energy at 298.15 K (Hartree): -385.849974
Heat capacity at 298.15 K (cal/mol K): 30.617
Atomization energy at 0 K (kcal/mol): -1867.9298856421
Atomization energy at 298.15 K (kcal/mol): -1880.0357892701
Atomization enthalpy at 298.15 K (kcal/mol): -1890.704697288
Atomization free energy at 298.15 K (kcal/mol): -1738.599025724