Molecule SMILES: CC1NC2C1C2(N)C#N
Rotational constants A, B, C (GHz): 3.73721, 1.08935, 1.01314
Dipole moment mu (Debye): 3.2559
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1226.4068
Zero-point vibrational energy (Hartree): 0.148473
Internal energy at 0 K (Hartree): -398.096148
Internal energy at 298.15 K (Hartree): -398.087504
Enthalpy at 298.15 K (Hartree): -398.08656
Free energy at 298.15 K (Hartree): -398.129062
Heat capacity at 298.15 K (cal/mol K): 33.007
Atomization energy at 0 K (kcal/mol): -1732.8510432841
Atomization energy at 298.15 K (kcal/mol): -1743.4245699341
Atomization enthalpy at 298.15 K (kcal/mol): -1753.500481947
Atomization free energy at 298.15 K (kcal/mol): -1610.267160134