Molecule SMILES: CC1C2C3OC1C(C)C23
Rotational constants A, B, C (GHz): 2.61744, 1.70582, 1.46441
Dipole moment mu (Debye): 1.4437
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0918
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1024.9824
Zero-point vibrational energy (Hartree): 0.184708
Internal energy at 0 K (Hartree): -387.096476
Internal energy at 298.15 K (Hartree): -387.08882
Enthalpy at 298.15 K (Hartree): -387.087876
Free energy at 298.15 K (Hartree): -387.128074
Heat capacity at 298.15 K (cal/mol K): 31.449
Atomization energy at 0 K (kcal/mol): -2042.193527505
Atomization energy at 298.15 K (kcal/mol): -2056.0539462971
Atomization enthalpy at 298.15 K (kcal/mol): -2067.908846325
Atomization free energy at 298.15 K (kcal/mol): -1899.3956969381