Molecule SMILES: CC1CC2C3OC2C3O1
Rotational constants A, B, C (GHz): 4.15848, 1.34, 1.17735
Dipole moment mu (Debye): 2.2165
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1081.2371
Zero-point vibrational energy (Hartree): 0.160475
Internal energy at 0 K (Hartree): -422.967199
Internal energy at 298.15 K (Hartree): -422.960011
Enthalpy at 298.15 K (Hartree): -422.959067
Free energy at 298.15 K (Hartree): -422.998573
Heat capacity at 298.15 K (cal/mol K): 29.347
Atomization energy at 0 K (kcal/mol): -1824.7378136631
Atomization energy at 298.15 K (kcal/mol): -1837.1141736701
Atomization enthalpy at 298.15 K (kcal/mol): -1847.783081688
Atomization free energy at 298.15 K (kcal/mol): -1694.9143591801