Molecule SMILES: CNC12CC1NC2C#N
Rotational constants A, B, C (GHz): 2.09183, 1.60164, 1.09826
Dipole moment mu (Debye): 4.769
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1145.6024
Zero-point vibrational energy (Hartree): 0.14821
Internal energy at 0 K (Hartree): -398.076753
Internal energy at 298.15 K (Hartree): -398.068031
Enthalpy at 298.15 K (Hartree): -398.067087
Free energy at 298.15 K (Hartree): -398.110354
Heat capacity at 298.15 K (cal/mol K): 32.44
Atomization energy at 0 K (kcal/mol): -1720.680506229
Atomization energy at 298.15 K (kcal/mol): -1731.2050871771
Atomization enthalpy at 298.15 K (kcal/mol): -1741.28099919
Atomization free energy at 298.15 K (kcal/mol): -1598.527721762