Molecule SMILES: OC1CN(C1)C(=N)C#N
Rotational constants A, B, C (GHz): 3.48066, 1.01355, 0.83625
Dipole moment mu (Debye): 3.8578
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1323.5857
Zero-point vibrational energy (Hartree): 0.124171
Internal energy at 0 K (Hartree): -434.053926
Internal energy at 298.15 K (Hartree): -434.045006
Enthalpy at 298.15 K (Hartree): -434.044062
Free energy at 298.15 K (Hartree): -434.088523
Heat capacity at 298.15 K (cal/mol K): 31.444
Atomization energy at 0 K (kcal/mol): -1570.023125437
Atomization energy at 298.15 K (kcal/mol): -1578.6457266061
Atomization enthalpy at 298.15 K (kcal/mol): -1587.535646609
Atomization free energy at 298.15 K (kcal/mol): -1461.6102780341