Molecule SMILES: CC1C=C2COC2C1C
Rotational constants A, B, C (GHz): 3.03404, 1.42217, 1.14269
Dipole moment mu (Debye): 1.4913
Isotropic polarizability alpha (Bohr^3): 84.24
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1146.3319
Zero-point vibrational energy (Hartree): 0.182975
Internal energy at 0 K (Hartree): -387.06064
Internal energy at 298.15 K (Hartree): -387.052174
Enthalpy at 298.15 K (Hartree): -387.05123
Free energy at 298.15 K (Hartree): -387.093272
Heat capacity at 298.15 K (cal/mol K): 33.272
Atomization energy at 0 K (kcal/mol): -2019.706114981
Atomization energy at 298.15 K (kcal/mol): -2033.0582514831
Atomization enthalpy at 298.15 K (kcal/mol): -2044.913151511
Atomization free energy at 298.15 K (kcal/mol): -1877.5571287201