Molecule SMILES: CCC1C2OC1C(C)=C2
Rotational constants A, B, C (GHz): 3.73766, 1.02837, 1.00067
Dipole moment mu (Debye): 1.8485
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1336.326
Zero-point vibrational energy (Hartree): 0.182028
Internal energy at 0 K (Hartree): -387.053763
Internal energy at 298.15 K (Hartree): -387.044969
Enthalpy at 298.15 K (Hartree): -387.044025
Free energy at 298.15 K (Hartree): -387.087171
Heat capacity at 298.15 K (cal/mol K): 33.814
Atomization energy at 0 K (kcal/mol): -2015.3907355881
Atomization energy at 298.15 K (kcal/mol): -2028.537049138
Atomization enthalpy at 298.15 K (kcal/mol): -2040.391949166
Atomization free energy at 298.15 K (kcal/mol): -1873.7286963111