Molecule SMILES: CC12CCC3C1OC23
Rotational constants A, B, C (GHz): 3.17062, 2.68272, 1.77445
Dipole moment mu (Debye): 2.0098
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 788.4781
Zero-point vibrational energy (Hartree): 0.155087
Internal energy at 0 K (Hartree): -347.755727
Internal energy at 298.15 K (Hartree): -347.749216
Enthalpy at 298.15 K (Hartree): -347.748272
Free energy at 298.15 K (Hartree): -347.785873
Heat capacity at 298.15 K (cal/mol K): 26.792
Atomization energy at 0 K (kcal/mol): -1732.561134126
Atomization energy at 298.15 K (kcal/mol): -1744.4737649821
Atomization enthalpy at 298.15 K (kcal/mol): -1754.550304504
Atomization free energy at 298.15 K (kcal/mol): -1611.350240668