Molecule SMILES: CC1CNC1C(=O)C#N
Rotational constants A, B, C (GHz): 2.69204, 1.24001, 1.04287
Dipole moment mu (Debye): 4.2202
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0826
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 1186.1045
Zero-point vibrational energy (Hartree): 0.135131
Internal energy at 0 K (Hartree): -418.000064
Internal energy at 298.15 K (Hartree): -417.991011
Enthalpy at 298.15 K (Hartree): -417.990067
Free energy at 298.15 K (Hartree): -418.034698
Heat capacity at 298.15 K (cal/mol K): 32.058
Atomization energy at 0 K (kcal/mol): -1684.828407023
Atomization energy at 298.15 K (kcal/mol): -1694.2567297481
Atomization enthalpy at 298.15 K (kcal/mol): -1703.739645756
Atomization free energy at 298.15 K (kcal/mol): -1570.061403486