Molecule SMILES: C1CN1CC(=O)C#N
Rotational constants A, B, C (GHz): 3.56076, 1.41757, 1.1421
Dipole moment mu (Debye): 4.4977
Isotropic polarizability alpha (Bohr^3): 63.45
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0879
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 1023.2532
Zero-point vibrational energy (Hartree): 0.105758
Internal energy at 0 K (Hartree): -378.698698
Internal energy at 298.15 K (Hartree): -378.690707
Enthalpy at 298.15 K (Hartree): -378.689762
Free energy at 298.15 K (Hartree): -378.732854
Heat capacity at 298.15 K (cal/mol K): 27.239
Atomization energy at 0 K (kcal/mol): -1399.909200591
Atomization energy at 298.15 K (kcal/mol): -1407.337652133
Atomization enthalpy at 298.15 K (kcal/mol): -1415.041580126
Atomization free energy at 298.15 K (kcal/mol): -1307.340327929