Molecule SMILES: CC12CC3CC1OC23
Rotational constants A, B, C (GHz): 3.32322, 2.53397, 2.01582
Dipole moment mu (Debye): 1.6106
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 759.375
Zero-point vibrational energy (Hartree): 0.155787
Internal energy at 0 K (Hartree): -347.769256
Internal energy at 298.15 K (Hartree): -347.762998
Enthalpy at 298.15 K (Hartree): -347.762054
Free energy at 298.15 K (Hartree): -347.799132
Heat capacity at 298.15 K (cal/mol K): 26.183
Atomization energy at 0 K (kcal/mol): -1741.050703387
Atomization energy at 298.15 K (kcal/mol): -1753.12209402
Atomization enthalpy at 298.15 K (kcal/mol): -1763.198633542
Atomization free energy at 298.15 K (kcal/mol): -1619.670382499