Molecule SMILES: O=C1CNCC(C1)C#N
Rotational constants A, B, C (GHz): 2.2814, 1.49279, 1.19909
Dipole moment mu (Debye): 4.3831
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1083.4656
Zero-point vibrational energy (Hartree): 0.137887
Internal energy at 0 K (Hartree): -418.040009
Internal energy at 298.15 K (Hartree): -418.03192
Enthalpy at 298.15 K (Hartree): -418.030976
Free energy at 298.15 K (Hartree): -418.073114
Heat capacity at 298.15 K (cal/mol K): 30.173
Atomization energy at 0 K (kcal/mol): -1709.894254028
Atomization energy at 298.15 K (kcal/mol): -1719.927495429
Atomization enthalpy at 298.15 K (kcal/mol): -1729.410411437
Atomization free energy at 298.15 K (kcal/mol): -1594.16778923