Molecule SMILES: CC1COC2C3CC1C23
Rotational constants A, B, C (GHz): 2.74023, 1.72569, 1.32541
Dipole moment mu (Debye): 1.4566
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1039.5221
Zero-point vibrational energy (Hartree): 0.185261
Internal energy at 0 K (Hartree): -387.063226
Internal energy at 298.15 K (Hartree): -387.055711
Enthalpy at 298.15 K (Hartree): -387.054767
Free energy at 298.15 K (Hartree): -387.094805
Heat capacity at 298.15 K (cal/mol K): 30.892
Atomization energy at 0 K (kcal/mol): -2021.328853255
Atomization energy at 298.15 K (kcal/mol): -2035.277750816
Atomization enthalpy at 298.15 K (kcal/mol): -2047.132650844
Atomization free energy at 298.15 K (kcal/mol): -1878.519100017