Molecule SMILES: OC1(CCNC1=N)C#N
Rotational constants A, B, C (GHz): 2.05224, 1.7076, 1.42476
Dipole moment mu (Debye): 5.7794
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1002.6787
Zero-point vibrational energy (Hartree): 0.125555
Internal energy at 0 K (Hartree): -434.094223
Internal energy at 298.15 K (Hartree): -434.085883
Enthalpy at 298.15 K (Hartree): -434.084939
Free energy at 298.15 K (Hartree): -434.127063
Heat capacity at 298.15 K (cal/mol K): 31.303
Atomization energy at 0 K (kcal/mol): -1595.30985561
Atomization energy at 298.15 K (kcal/mol): -1604.2964119991
Atomization enthalpy at 298.15 K (kcal/mol): -1613.186332002
Atomization free energy at 298.15 K (kcal/mol): -1485.7944748941