Molecule SMILES: CC1OCC2=C1C=CN2
Rotational constants A, B, C (GHz): 3.10809, 1.55189, 1.10106
Dipole moment mu (Debye): 2.6359
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1094.472
Zero-point vibrational energy (Hartree): 0.149977
Internal energy at 0 K (Hartree): -401.980168
Internal energy at 298.15 K (Hartree): -401.972378
Enthalpy at 298.15 K (Hartree): -401.971433
Free energy at 298.15 K (Hartree): -402.012549
Heat capacity at 298.15 K (cal/mol K): 30.014
Atomization energy at 0 K (kcal/mol): -1820.9476593031
Atomization energy at 298.15 K (kcal/mol): -1832.057706148
Atomization enthalpy at 298.15 K (kcal/mol): -1842.132990652
Atomization free energy at 298.15 K (kcal/mol): -1698.389504022