Molecule SMILES: CC1C2CC3C1(C)C23O
Rotational constants A, B, C (GHz): 2.29036, 1.69987, 1.31632
Dipole moment mu (Debye): 1.0562
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1087.6795
Zero-point vibrational energy (Hartree): 0.181832
Internal energy at 0 K (Hartree): -387.043347
Internal energy at 298.15 K (Hartree): -387.034494
Enthalpy at 298.15 K (Hartree): -387.03355
Free energy at 298.15 K (Hartree): -387.076087
Heat capacity at 298.15 K (cal/mol K): 34.872
Atomization energy at 0 K (kcal/mol): -2008.854601844
Atomization energy at 298.15 K (kcal/mol): -2021.9638923631
Atomization enthalpy at 298.15 K (kcal/mol): -2033.818792391
Atomization free energy at 298.15 K (kcal/mol): -1866.773386555