Molecule SMILES: CCC1=C(COC1)CC
Rotational constants A, B, C (GHz): 1.88969, 1.32533, 0.85937
Dipole moment mu (Debye): 1.9689
Isotropic polarizability alpha (Bohr^3): 89.91
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1455.4973
Zero-point vibrational energy (Hartree): 0.204875
Internal energy at 0 K (Hartree): -388.308471
Internal energy at 298.15 K (Hartree): -388.298076
Enthalpy at 298.15 K (Hartree): -388.297132
Free energy at 298.15 K (Hartree): -388.345221
Heat capacity at 298.15 K (cal/mol K): 36.884
Atomization energy at 0 K (kcal/mol): -2174.8796780461
Atomization energy at 298.15 K (kcal/mol): -2188.7984551751
Atomization enthalpy at 298.15 K (kcal/mol): -2201.839347213
Atomization free energy at 298.15 K (kcal/mol): -2021.9438120751