Molecule SMILES: O=C1C=CNCC1C#N
Rotational constants A, B, C (GHz): 2.85063, 1.47721, 1.00301
Dipole moment mu (Debye): 7.7846
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.1889
Electronic spatial extent r2 (Bohr^2): 1105.0292
Zero-point vibrational energy (Hartree): 0.114715
Internal energy at 0 K (Hartree): -416.853771
Internal energy at 298.15 K (Hartree): -416.846024
Enthalpy at 298.15 K (Hartree): -416.84508
Free energy at 298.15 K (Hartree): -416.886226
Heat capacity at 298.15 K (cal/mol K): 28.841
Atomization energy at 0 K (kcal/mol): -1593.3708528
Atomization energy at 298.15 K (kcal/mol): -1601.8415967911
Atomization enthalpy at 298.15 K (kcal/mol): -1610.138520789
Atomization free energy at 298.15 K (kcal/mol): -1490.607468924