Molecule SMILES: N=CN1CC(=O)C1C#N
Rotational constants A, B, C (GHz): 2.21542, 1.50975, 0.98006
Dipole moment mu (Debye): 3.003
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.063
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1144.8594
Zero-point vibrational energy (Hartree): 0.100183
Internal energy at 0 K (Hartree): -432.866358
Internal energy at 298.15 K (Hartree): -432.858039
Enthalpy at 298.15 K (Hartree): -432.857094
Free energy at 298.15 K (Hartree): -432.900148
Heat capacity at 298.15 K (cal/mol K): 29.119
Atomization energy at 0 K (kcal/mol): -1452.665137239
Atomization energy at 298.15 K (kcal/mol): -1459.887765829
Atomization enthalpy at 298.15 K (kcal/mol): -1467.591066313
Atomization free energy at 298.15 K (kcal/mol): -1357.116851845