Molecule SMILES: CC12CC(C1)C1OC1C2
Rotational constants A, B, C (GHz): 3.0351, 1.61286, 1.37196
Dipole moment mu (Debye): 1.7861
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.345
Electronic spatial extent r2 (Bohr^2): 1025.9241
Zero-point vibrational energy (Hartree): 0.184676
Internal energy at 0 K (Hartree): -387.079289
Internal energy at 298.15 K (Hartree): -387.07192
Enthalpy at 298.15 K (Hartree): -387.070975
Free energy at 298.15 K (Hartree): -387.110417
Heat capacity at 298.15 K (cal/mol K): 31.204
Atomization energy at 0 K (kcal/mol): -2031.4085303221
Atomization energy at 298.15 K (kcal/mol): -2045.4490441971
Atomization enthalpy at 298.15 K (kcal/mol): -2057.303316716
Atomization free energy at 298.15 K (kcal/mol): -1888.3157705251