Molecule SMILES: OC1CC2C3OC2C3C1
Rotational constants A, B, C (GHz): 4.0919, 1.27763, 1.12321
Dipole moment mu (Debye): 2.0081
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1095.3054
Zero-point vibrational energy (Hartree): 0.16118
Internal energy at 0 K (Hartree): -422.96696
Internal energy at 298.15 K (Hartree): -422.959795
Enthalpy at 298.15 K (Hartree): -422.958851
Free energy at 298.15 K (Hartree): -422.998279
Heat capacity at 298.15 K (cal/mol K): 29.53
Atomization energy at 0 K (kcal/mol): -1824.587839012
Atomization energy at 298.15 K (kcal/mol): -1836.978631726
Atomization enthalpy at 298.15 K (kcal/mol): -1847.647539744
Atomization free energy at 298.15 K (kcal/mol): -1694.7298715341