Molecule SMILES: C1CN(C=C1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.43329, 1.23942, 0.92101
Dipole moment mu (Debye): 5.3026
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.1785
Electronic spatial extent r2 (Bohr^2): 1192.6958
Zero-point vibrational energy (Hartree): 0.11375
Internal energy at 0 K (Hartree): -416.853246
Internal energy at 298.15 K (Hartree): -416.845166
Enthalpy at 298.15 K (Hartree): -416.844222
Free energy at 298.15 K (Hartree): -416.88669
Heat capacity at 298.15 K (cal/mol K): 28.666
Atomization energy at 0 K (kcal/mol): -1593.041410575
Atomization energy at 298.15 K (kcal/mol): -1601.303194069
Atomization enthalpy at 298.15 K (kcal/mol): -1609.600118067
Atomization free energy at 298.15 K (kcal/mol): -1490.8986331