Molecule SMILES: CCC1CC2OCC2=C1
Rotational constants A, B, C (GHz): 4.37876, 0.96843, 0.86012
Dipole moment mu (Debye): 1.6109
Isotropic polarizability alpha (Bohr^3): 85.86
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1407.4976
Zero-point vibrational energy (Hartree): 0.183163
Internal energy at 0 K (Hartree): -387.060966
Internal energy at 298.15 K (Hartree): -387.052486
Enthalpy at 298.15 K (Hartree): -387.051541
Free energy at 298.15 K (Hartree): -387.094179
Heat capacity at 298.15 K (cal/mol K): 32.699
Atomization energy at 0 K (kcal/mol): -2019.9106829151
Atomization energy at 298.15 K (kcal/mol): -2033.2540342911
Atomization enthalpy at 298.15 K (kcal/mol): -2045.10830681
Atomization free energy at 298.15 K (kcal/mol): -1878.1262793831