Molecule SMILES: CC1NC(=NC1C)C#N
Rotational constants A, B, C (GHz): 3.19743, 1.14761, 0.94792
Dipole moment mu (Debye): 5.067
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1261.6634
Zero-point vibrational energy (Hartree): 0.148549
Internal energy at 0 K (Hartree): -398.160569
Internal energy at 298.15 K (Hartree): -398.151822
Enthalpy at 298.15 K (Hartree): -398.150878
Free energy at 298.15 K (Hartree): -398.193916
Heat capacity at 298.15 K (cal/mol K): 32.669
Atomization energy at 0 K (kcal/mol): -1773.275800573
Atomization energy at 298.15 K (kcal/mol): -1783.784693796
Atomization enthalpy at 298.15 K (kcal/mol): -1793.860605809
Atomization free energy at 298.15 K (kcal/mol): -1650.96362882