Molecule SMILES: C1C2CC3COC3C12
Rotational constants A, B, C (GHz): 3.60542, 2.29264, 1.84298
Dipole moment mu (Debye): 1.8547
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 781.9837
Zero-point vibrational energy (Hartree): 0.156814
Internal energy at 0 K (Hartree): -347.78198
Internal energy at 298.15 K (Hartree): -347.775715
Enthalpy at 298.15 K (Hartree): -347.774771
Free energy at 298.15 K (Hartree): -347.812323
Heat capacity at 298.15 K (cal/mol K): 25.407
Atomization energy at 0 K (kcal/mol): -1749.035127903
Atomization energy at 298.15 K (kcal/mol): -1761.1021259731
Atomization enthalpy at 298.15 K (kcal/mol): -1771.178665495
Atomization free energy at 298.15 K (kcal/mol): -1627.9478537181