Molecule SMILES: CC12CC1C1CC2(C)O1
Rotational constants A, B, C (GHz): 2.2699, 2.03535, 1.49089
Dipole moment mu (Debye): 1.5085
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 998.6333
Zero-point vibrational energy (Hartree): 0.182879
Internal energy at 0 K (Hartree): -387.052607
Internal energy at 298.15 K (Hartree): -387.044601
Enthalpy at 298.15 K (Hartree): -387.043657
Free energy at 298.15 K (Hartree): -387.084312
Heat capacity at 298.15 K (cal/mol K): 33.141
Atomization energy at 0 K (kcal/mol): -2014.6653351841
Atomization energy at 298.15 K (kcal/mol): -2028.3061258261
Atomization enthalpy at 298.15 K (kcal/mol): -2040.161025854
Atomization free energy at 298.15 K (kcal/mol): -1871.9346480801