Molecule SMILES: O=CC1N=CNC1C#N
Rotational constants A, B, C (GHz): 2.27746, 1.81446, 1.1494
Dipole moment mu (Debye): 4.5465
Isotropic polarizability alpha (Bohr^3): 66.44
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1013.3863
Zero-point vibrational energy (Hartree): 0.101484
Internal energy at 0 K (Hartree): -432.885134
Internal energy at 298.15 K (Hartree): -432.877211
Enthalpy at 298.15 K (Hartree): -432.876266
Free energy at 298.15 K (Hartree): -432.918286
Heat capacity at 298.15 K (cal/mol K): 27.994
Atomization energy at 0 K (kcal/mol): -1464.447246223
Atomization energy at 298.15 K (kcal/mol): -1471.918368377
Atomization enthalpy at 298.15 K (kcal/mol): -1479.621668861
Atomization free energy at 298.15 K (kcal/mol): -1368.498610087