Molecule SMILES: CC12CC1C1CC21C=O
Rotational constants A, B, C (GHz): 2.85842, 1.51247, 1.14578
Dipole moment mu (Debye): 3.3274
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1099.9366
Zero-point vibrational energy (Hartree): 0.158131
Internal energy at 0 K (Hartree): -385.839339
Internal energy at 298.15 K (Hartree): -385.831089
Enthalpy at 298.15 K (Hartree): -385.830144
Free energy at 298.15 K (Hartree): -385.871751
Heat capacity at 298.15 K (cal/mol K): 32.417
Atomization energy at 0 K (kcal/mol): -1881.1803656861
Atomization energy at 298.15 K (kcal/mol): -1892.8909386441
Atomization enthalpy at 298.15 K (kcal/mol): -1903.559219153
Atomization free energy at 298.15 K (kcal/mol): -1752.2642892171