Molecule SMILES: C1CN=C(OC1)C#N
Rotational constants A, B, C (GHz): 5.0134, 1.53701, 1.22608
Dipole moment mu (Debye): 5.8359
Isotropic polarizability alpha (Bohr^3): 65.03
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 936.8492
Zero-point vibrational energy (Hartree): 0.109276
Internal energy at 0 K (Hartree): -378.74397
Internal energy at 298.15 K (Hartree): -378.737127
Enthalpy at 298.15 K (Hartree): -378.736182
Free energy at 298.15 K (Hartree): -378.775207
Heat capacity at 298.15 K (cal/mol K): 24.931
Atomization energy at 0 K (kcal/mol): -1428.317788039
Atomization energy at 298.15 K (kcal/mol): -1436.466619913
Atomization enthalpy at 298.15 K (kcal/mol): -1444.170547906
Atomization free energy at 298.15 K (kcal/mol): -1333.917216606