Molecule SMILES: CC12CC3(C)OC1C23
Rotational constants A, B, C (GHz): 4.51218, 1.80061, 1.60407
Dipole moment mu (Debye): 1.7106
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 875.4058
Zero-point vibrational energy (Hartree): 0.152708
Internal energy at 0 K (Hartree): -347.750898
Internal energy at 298.15 K (Hartree): -347.743503
Enthalpy at 298.15 K (Hartree): -347.742559
Free energy at 298.15 K (Hartree): -347.781868
Heat capacity at 298.15 K (cal/mol K): 29.298
Atomization energy at 0 K (kcal/mol): -1729.5308931651
Atomization energy at 298.15 K (kcal/mol): -1740.888806065
Atomization enthalpy at 298.15 K (kcal/mol): -1750.965345587
Atomization free energy at 298.15 K (kcal/mol): -1608.837067123