Molecule SMILES: C1C=CCOC(=N1)C#N
Rotational constants A, B, C (GHz): 3.57573, 1.25085, 0.95003
Dipole moment mu (Debye): 5.6408
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1170.0504
Zero-point vibrational energy (Hartree): 0.113324
Internal energy at 0 K (Hartree): -416.81102
Internal energy at 298.15 K (Hartree): -416.803076
Enthalpy at 298.15 K (Hartree): -416.802132
Free energy at 298.15 K (Hartree): -416.844225
Heat capacity at 298.15 K (cal/mol K): 28.602
Atomization energy at 0 K (kcal/mol): -1566.544215541
Atomization energy at 298.15 K (kcal/mol): -1574.891340259
Atomization enthalpy at 298.15 K (kcal/mol): -1583.188264257
Atomization free energy at 298.15 K (kcal/mol): -1464.251463415