Molecule SMILES: C1C2CC3OC2CCC13
Rotational constants A, B, C (GHz): 2.65378, 2.07292, 1.88508
Dipole moment mu (Debye): 1.3935
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 883.2627
Zero-point vibrational energy (Hartree): 0.188923
Internal energy at 0 K (Hartree): -387.109697
Internal energy at 298.15 K (Hartree): -387.103695
Enthalpy at 298.15 K (Hartree): -387.10275
Free energy at 298.15 K (Hartree): -387.139537
Heat capacity at 298.15 K (cal/mol K): 27.391
Atomization energy at 0 K (kcal/mol): -2050.489823994
Atomization energy at 298.15 K (kcal/mol): -2065.3881426721
Atomization enthalpy at 298.15 K (kcal/mol): -2077.242415191
Atomization free energy at 298.15 K (kcal/mol): -1906.5888326051