Molecule SMILES: CN=C1NCC1(N)C#N
Rotational constants A, B, C (GHz): 2.41804, 1.25767, 1.10539
Dipole moment mu (Debye): 4.9688
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1195.7002
Zero-point vibrational energy (Hartree): 0.135447
Internal energy at 0 K (Hartree): -414.1748
Internal energy at 298.15 K (Hartree): -414.165086
Enthalpy at 298.15 K (Hartree): -414.164142
Free energy at 298.15 K (Hartree): -414.209688
Heat capacity at 298.15 K (cal/mol K): 34.071
Atomization energy at 0 K (kcal/mol): -1633.601709808
Atomization energy at 298.15 K (kcal/mol): -1642.614621575
Atomization enthalpy at 298.15 K (kcal/mol): -1652.097537583
Atomization free energy at 298.15 K (kcal/mol): -1518.633903391