Molecule SMILES: CC1C2C3OC4C(C23)C14
Rotational constants A, B, C (GHz): 2.73756, 1.96578, 1.83156
Dipole moment mu (Debye): 1.3247
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 881.1251
Zero-point vibrational energy (Hartree): 0.162441
Internal energy at 0 K (Hartree): -385.880056
Internal energy at 298.15 K (Hartree): -385.87355
Enthalpy at 298.15 K (Hartree): -385.872606
Free energy at 298.15 K (Hartree): -385.910552
Heat capacity at 298.15 K (cal/mol K): 27.834
Atomization energy at 0 K (kcal/mol): -1906.7306496391
Atomization energy at 298.15 K (kcal/mol): -1919.5355982931
Atomization enthalpy at 298.15 K (kcal/mol): -1930.204506311
Atomization free energy at 298.15 K (kcal/mol): -1776.612265926