Molecule SMILES: CC1CC2(O)C(C)CC12
Rotational constants A, B, C (GHz): 2.28664, 1.39889, 1.16122
Dipole moment mu (Debye): 1.1971
Isotropic polarizability alpha (Bohr^3): 85.28
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1223.8563
Zero-point vibrational energy (Hartree): 0.204587
Internal energy at 0 K (Hartree): -388.27335
Internal energy at 298.15 K (Hartree): -388.26374
Enthalpy at 298.15 K (Hartree): -388.262795
Free energy at 298.15 K (Hartree): -388.307202
Heat capacity at 298.15 K (cal/mol K): 37.39
Atomization energy at 0 K (kcal/mol): -2152.840934457
Atomization energy at 298.15 K (kcal/mol): -2167.252306151
Atomization enthalpy at 298.15 K (kcal/mol): -2180.29257068
Atomization free energy at 298.15 K (kcal/mol): -1998.0865474041