Molecule SMILES: CC1CC2(C)COC1O2
Rotational constants A, B, C (GHz): 2.87601, 1.54521, 1.35756
Dipole moment mu (Debye): 1.7608
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 1063.4133
Zero-point vibrational energy (Hartree): 0.183894
Internal energy at 0 K (Hartree): -424.251051
Internal energy at 298.15 K (Hartree): -424.242908
Enthalpy at 298.15 K (Hartree): -424.241964
Free energy at 298.15 K (Hartree): -424.283207
Heat capacity at 298.15 K (cal/mol K): 32.59
Atomization energy at 0 K (kcal/mol): -2002.5148784171
Atomization energy at 298.15 K (kcal/mol): -2016.0690728171
Atomization enthalpy at 298.15 K (kcal/mol): -2027.923972845
Atomization free energy at 298.15 K (kcal/mol): -1859.8111742001