Molecule SMILES: CC1C2OC3CC1(C)C23
Rotational constants A, B, C (GHz): 2.28628, 1.95475, 1.46953
Dipole moment mu (Debye): 1.7422
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1010.3824
Zero-point vibrational energy (Hartree): 0.182846
Internal energy at 0 K (Hartree): -387.052992
Internal energy at 298.15 K (Hartree): -387.044979
Enthalpy at 298.15 K (Hartree): -387.044035
Free energy at 298.15 K (Hartree): -387.084916
Heat capacity at 298.15 K (cal/mol K): 32.375
Atomization energy at 0 K (kcal/mol): -2014.9069261491
Atomization energy at 298.15 K (kcal/mol): -2028.543324228
Atomization enthalpy at 298.15 K (kcal/mol): -2040.398224256
Atomization free energy at 298.15 K (kcal/mol): -1872.313663516