Molecule SMILES: CC1(C)C2OC3(CC3)C12
Rotational constants A, B, C (GHz): 3.42634, 1.23362, 1.15684
Dipole moment mu (Debye): 1.5165
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1187.219
Zero-point vibrational energy (Hartree): 0.180624
Internal energy at 0 K (Hartree): -387.036401
Internal energy at 298.15 K (Hartree): -387.027556
Enthalpy at 298.15 K (Hartree): -387.026612
Free energy at 298.15 K (Hartree): -387.069206
Heat capacity at 298.15 K (cal/mol K): 35.015
Atomization energy at 0 K (kcal/mol): -2004.4959243301
Atomization energy at 298.15 K (kcal/mol): -2017.6102349211
Atomization enthalpy at 298.15 K (kcal/mol): -2029.465134949
Atomization free energy at 298.15 K (kcal/mol): -1862.4554971261