Molecule SMILES: C1C2CC1C1C3OC1C23
Rotational constants A, B, C (GHz): 3.71875, 1.67513, 1.64324
Dipole moment mu (Debye): 2.1627
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 896.8148
Zero-point vibrational energy (Hartree): 0.16296
Internal energy at 0 K (Hartree): -385.799959
Internal energy at 298.15 K (Hartree): -385.794109
Enthalpy at 298.15 K (Hartree): -385.793165
Free energy at 298.15 K (Hartree): -385.829735
Heat capacity at 298.15 K (cal/mol K): 26.327
Atomization energy at 0 K (kcal/mol): -1856.4690612661
Atomization energy at 298.15 K (kcal/mol): -1869.6856558241
Atomization enthalpy at 298.15 K (kcal/mol): -1880.354563842
Atomization free energy at 298.15 K (kcal/mol): -1725.8988710731