Molecule SMILES: C(CNC(=N)C#N)C#N
Rotational constants A, B, C (GHz): 6.42044, 0.64674, 0.61652
Dipole moment mu (Debye): 2.3213
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0585
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1684.8691
Zero-point vibrational energy (Hartree): 0.112596
Internal energy at 0 K (Hartree): -413.016044
Internal energy at 298.15 K (Hartree): -413.006512
Enthalpy at 298.15 K (Hartree): -413.005568
Free energy at 298.15 K (Hartree): -413.051758
Heat capacity at 298.15 K (cal/mol K): 32.273
Atomization energy at 0 K (kcal/mol): -1534.323510918
Atomization energy at 298.15 K (kcal/mol): -1541.673523835
Atomization enthalpy at 298.15 K (kcal/mol): -1549.970447833
Atomization free energy at 298.15 K (kcal/mol): -1433.244988707