Molecule SMILES: CC12CC3(CCC3C1)O2
Rotational constants A, B, C (GHz): 3.54941, 1.48166, 1.33931
Dipole moment mu (Debye): 1.4183
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1054.2923
Zero-point vibrational energy (Hartree): 0.183672
Internal energy at 0 K (Hartree): -387.052654
Internal energy at 298.15 K (Hartree): -387.045086
Enthalpy at 298.15 K (Hartree): -387.044142
Free energy at 298.15 K (Hartree): -387.083974
Heat capacity at 298.15 K (cal/mol K): 31.878
Atomization energy at 0 K (kcal/mol): -2014.6948281071
Atomization energy at 298.15 K (kcal/mol): -2028.6104676911
Atomization enthalpy at 298.15 K (kcal/mol): -2040.465367719
Atomization free energy at 298.15 K (kcal/mol): -1871.7225500381