Molecule SMILES: C1CCC2=C(C1)COC2
Rotational constants A, B, C (GHz): 3.18138, 1.36617, 1.00622
Dipole moment mu (Debye): 2.0704
Isotropic polarizability alpha (Bohr^3): 84.61
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1209.3507
Zero-point vibrational energy (Hartree): 0.185665
Internal energy at 0 K (Hartree): -387.122505
Internal energy at 298.15 K (Hartree): -387.114609
Enthalpy at 298.15 K (Hartree): -387.113665
Free energy at 298.15 K (Hartree): -387.155001
Heat capacity at 298.15 K (cal/mol K): 30.77
Atomization energy at 0 K (kcal/mol): -2058.526959266
Atomization energy at 298.15 K (kcal/mol): -2072.2367758981
Atomization enthalpy at 298.15 K (kcal/mol): -2084.091675926
Atomization free energy at 298.15 K (kcal/mol): -1916.292631781