Molecule SMILES: CC1NC11CNC1C#N
Rotational constants A, B, C (GHz): 2.344, 1.36957, 1.07334
Dipole moment mu (Debye): 3.2803
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1183.6154
Zero-point vibrational energy (Hartree): 0.148056
Internal energy at 0 K (Hartree): -398.090516
Internal energy at 298.15 K (Hartree): -398.081778
Enthalpy at 298.15 K (Hartree): -398.080834
Free energy at 298.15 K (Hartree): -398.124143
Heat capacity at 298.15 K (cal/mol K): 32.281
Atomization energy at 0 K (kcal/mol): -1729.316912596
Atomization energy at 298.15 K (kcal/mol): -1739.8314534
Atomization enthalpy at 298.15 K (kcal/mol): -1749.907365413
Atomization free energy at 298.15 K (kcal/mol): -1607.180443363