Molecule SMILES: CC12CC3C4OC4C1C23
Rotational constants A, B, C (GHz): 3.34686, 1.61298, 1.50013
Dipole moment mu (Debye): 1.9528
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 963.7787
Zero-point vibrational energy (Hartree): 0.160887
Internal energy at 0 K (Hartree): -385.841732
Internal energy at 298.15 K (Hartree): -385.834832
Enthalpy at 298.15 K (Hartree): -385.833888
Free energy at 298.15 K (Hartree): -385.872563
Heat capacity at 298.15 K (cal/mol K): 29.061
Atomization energy at 0 K (kcal/mol): -1882.681994723
Atomization energy at 298.15 K (kcal/mol): -1895.2397048311
Atomization enthalpy at 298.15 K (kcal/mol): -1905.908612849
Atomization free energy at 298.15 K (kcal/mol): -1752.7738265251