Molecule SMILES: CC1C2(C)C3OC1(C)C23
Rotational constants A, B, C (GHz): 2.52715, 1.64663, 1.32889
Dipole moment mu (Debye): 1.6492
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1086.1052
Zero-point vibrational energy (Hartree): 0.180515
Internal energy at 0 K (Hartree): -387.044052
Internal energy at 298.15 K (Hartree): -387.035068
Enthalpy at 298.15 K (Hartree): -387.034124
Free energy at 298.15 K (Hartree): -387.07688
Heat capacity at 298.15 K (cal/mol K): 35.101
Atomization energy at 0 K (kcal/mol): -2009.2969956891
Atomization energy at 298.15 K (kcal/mol): -2022.3240825291
Atomization enthalpy at 298.15 K (kcal/mol): -2034.178982557
Atomization free energy at 298.15 K (kcal/mol): -1867.2710011921