Molecule SMILES: CC1C2C3(CC3)CC12O
Rotational constants A, B, C (GHz): 2.51857, 1.45633, 1.1221
Dipole moment mu (Debye): 1.257
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1173.1833
Zero-point vibrational energy (Hartree): 0.18127
Internal energy at 0 K (Hartree): -387.043717
Internal energy at 298.15 K (Hartree): -387.034706
Enthalpy at 298.15 K (Hartree): -387.033762
Free energy at 298.15 K (Hartree): -387.076822
Heat capacity at 298.15 K (cal/mol K): 35.396
Atomization energy at 0 K (kcal/mol): -2009.0867801741
Atomization energy at 298.15 K (kcal/mol): -2022.0969242711
Atomization enthalpy at 298.15 K (kcal/mol): -2033.951824299
Atomization free energy at 298.15 K (kcal/mol): -1867.2346056701