Molecule SMILES: C1OC2C3CCC12C=C3
Rotational constants A, B, C (GHz): 2.86831, 1.87604, 1.72745
Dipole moment mu (Debye): 1.987
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 896.6894
Zero-point vibrational energy (Hartree): 0.162537
Internal energy at 0 K (Hartree): -385.838339
Internal energy at 298.15 K (Hartree): -385.831914
Enthalpy at 298.15 K (Hartree): -385.830969
Free energy at 298.15 K (Hartree): -385.868589
Heat capacity at 298.15 K (cal/mol K): 27.89
Atomization energy at 0 K (kcal/mol): -1880.5528566861
Atomization energy at 298.15 K (kcal/mol): -1893.4086335691
Atomization enthalpy at 298.15 K (kcal/mol): -1904.076914078
Atomization free energy at 298.15 K (kcal/mol): -1750.280105759