Molecule SMILES: C1C=CN(C1=O)CC#N
Rotational constants A, B, C (GHz): 3.04154, 1.2364, 0.96397
Dipole moment mu (Debye): 3.853
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1180.3708
Zero-point vibrational energy (Hartree): 0.113078
Internal energy at 0 K (Hartree): -416.860251
Internal energy at 298.15 K (Hartree): -416.852206
Enthalpy at 298.15 K (Hartree): -416.851262
Free energy at 298.15 K (Hartree): -416.89388
Heat capacity at 298.15 K (cal/mol K): 28.949
Atomization energy at 0 K (kcal/mol): -1597.43711112
Atomization energy at 298.15 K (kcal/mol): -1605.720857429
Atomization enthalpy at 298.15 K (kcal/mol): -1614.017781427
Atomization free energy at 298.15 K (kcal/mol): -1495.41042281