Molecule SMILES: OC1CNCC(=C1)C#N
Rotational constants A, B, C (GHz): 2.89958, 1.16692, 0.87105
Dipole moment mu (Debye): 3.9815
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1276.758
Zero-point vibrational energy (Hartree): 0.137708
Internal energy at 0 K (Hartree): -418.019378
Internal energy at 298.15 K (Hartree): -418.010965
Enthalpy at 298.15 K (Hartree): -418.01002
Free energy at 298.15 K (Hartree): -418.052529
Heat capacity at 298.15 K (cal/mol K): 31.4
Atomization energy at 0 K (kcal/mol): -1696.9481158491
Atomization energy at 298.15 K (kcal/mol): -1706.7780443341
Atomization enthalpy at 298.15 K (kcal/mol): -1716.260332833
Atomization free energy at 298.15 K (kcal/mol): -1581.250516465