Molecule SMILES: CC1OC2CC3(C)C2C13
Rotational constants A, B, C (GHz): 2.72667, 1.59766, 1.35237
Dipole moment mu (Debye): 1.6679
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0916
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1065.6363
Zero-point vibrational energy (Hartree): 0.183286
Internal energy at 0 K (Hartree): -387.074983
Internal energy at 298.15 K (Hartree): -387.066922
Enthalpy at 298.15 K (Hartree): -387.065978
Free energy at 298.15 K (Hartree): -387.107023
Heat capacity at 298.15 K (cal/mol K): 32.543
Atomization energy at 0 K (kcal/mol): -2028.706476568
Atomization energy at 298.15 K (kcal/mol): -2042.312754215
Atomization enthalpy at 298.15 K (kcal/mol): -2054.167654243
Atomization free energy at 298.15 K (kcal/mol): -1886.186004979