Molecule SMILES: OC1C=CCNC1C#N
Rotational constants A, B, C (GHz): 2.89762, 1.39921, 1.07248
Dipole moment mu (Debye): 5.1958
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1113.1854
Zero-point vibrational energy (Hartree): 0.13793
Internal energy at 0 K (Hartree): -418.013803
Internal energy at 298.15 K (Hartree): -418.005736
Enthalpy at 298.15 K (Hartree): -418.004791
Free energy at 298.15 K (Hartree): -418.046371
Heat capacity at 298.15 K (cal/mol K): 30.742
Atomization energy at 0 K (kcal/mol): -1693.449753174
Atomization energy at 298.15 K (kcal/mol): -1703.4967997731
Atomization enthalpy at 298.15 K (kcal/mol): -1712.979088272
Atomization free energy at 298.15 K (kcal/mol): -1577.3863160431