Molecule SMILES: C1C(=O)CN1CC#N
Rotational constants A, B, C (GHz): 6.95812, 1.07411, 0.96306
Dipole moment mu (Debye): 3.1372
Isotropic polarizability alpha (Bohr^3): 63.21
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1117.6154
Zero-point vibrational energy (Hartree): 0.106062
Internal energy at 0 K (Hartree): -378.714292
Internal energy at 298.15 K (Hartree): -378.706751
Enthalpy at 298.15 K (Hartree): -378.705807
Free energy at 298.15 K (Hartree): -378.746865
Heat capacity at 298.15 K (cal/mol K): 26.574
Atomization energy at 0 K (kcal/mol): -1409.694575937
Atomization energy at 298.15 K (kcal/mol): -1417.4054065291
Atomization enthalpy at 298.15 K (kcal/mol): -1425.109962031
Atomization free energy at 298.15 K (kcal/mol): -1316.132356528