Molecule SMILES: CC12CC(C)(C1)OC2
Rotational constants A, B, C (GHz): 4.02114, 1.78394, 1.5676
Dipole moment mu (Debye): 1.5667
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 915.1661
Zero-point vibrational energy (Hartree): 0.177197
Internal energy at 0 K (Hartree): -349.000957
Internal energy at 298.15 K (Hartree): -348.993309
Enthalpy at 298.15 K (Hartree): -348.992364
Free energy at 298.15 K (Hartree): -349.032071
Heat capacity at 298.15 K (cal/mol K): 30.861
Atomization energy at 0 K (kcal/mol): -1886.1025462821
Atomization energy at 298.15 K (kcal/mol): -1899.0788048931
Atomization enthalpy at 298.15 K (kcal/mol): -1910.340708916
Atomization free energy at 298.15 K (kcal/mol): -1752.128119764