Molecule SMILES: OC1CCC2=CON=C12
Rotational constants A, B, C (GHz): 3.10342, 1.57249, 1.1699
Dipole moment mu (Debye): 2.322
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1023.6921
Zero-point vibrational energy (Hartree): 0.126619
Internal energy at 0 K (Hartree): -437.880384
Internal energy at 298.15 K (Hartree): -437.873272
Enthalpy at 298.15 K (Hartree): -437.872327
Free energy at 298.15 K (Hartree): -437.912002
Heat capacity at 298.15 K (cal/mol K): 27.643
Atomization energy at 0 K (kcal/mol): -1621.9990683981
Atomization energy at 298.15 K (kcal/mol): -1631.7568333481
Atomization enthalpy at 298.15 K (kcal/mol): -1640.646125842
Atomization free energy at 298.15 K (kcal/mol): -1512.07706185