Molecule SMILES: CC12CC3OC(C1)C23
Rotational constants A, B, C (GHz): 3.95906, 2.20018, 1.82829
Dipole moment mu (Debye): 1.8147
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 788.5537
Zero-point vibrational energy (Hartree): 0.154885
Internal energy at 0 K (Hartree): -347.760928
Internal energy at 298.15 K (Hartree): -347.754448
Enthalpy at 298.15 K (Hartree): -347.753503
Free energy at 298.15 K (Hartree): -347.791008
Heat capacity at 298.15 K (cal/mol K): 26.725
Atomization energy at 0 K (kcal/mol): -1735.824808435
Atomization energy at 298.15 K (kcal/mol): -1747.7568920701
Atomization enthalpy at 298.15 K (kcal/mol): -1757.832804083
Atomization free energy at 298.15 K (kcal/mol): -1614.572499383