Molecule SMILES: O=C1C=CCNC1C#N
Rotational constants A, B, C (GHz): 2.84951, 1.48929, 1.00941
Dipole moment mu (Debye): 6.7343
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0716
HOMO-LUMO gap (Hartree): 0.1805
Electronic spatial extent r2 (Bohr^2): 1106.2738
Zero-point vibrational energy (Hartree): 0.113865
Internal energy at 0 K (Hartree): -416.8313
Internal energy at 298.15 K (Hartree): -416.823561
Enthalpy at 298.15 K (Hartree): -416.822617
Free energy at 298.15 K (Hartree): -416.863885
Heat capacity at 298.15 K (cal/mol K): 28.642
Atomization energy at 0 K (kcal/mol): -1579.270098061
Atomization energy at 298.15 K (kcal/mol): -1587.7458621241
Atomization enthalpy at 298.15 K (kcal/mol): -1596.042786122
Atomization free energy at 298.15 K (kcal/mol): -1476.5882903551