Molecule SMILES: N=C1NC2(CNC12)C#N
Rotational constants A, B, C (GHz): 2.96363, 1.43237, 1.12555
Dipole moment mu (Debye): 2.6432
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1060.2328
Zero-point vibrational energy (Hartree): 0.113956
Internal energy at 0 K (Hartree): -412.952672
Internal energy at 298.15 K (Hartree): -412.944986
Enthalpy at 298.15 K (Hartree): -412.944042
Free energy at 298.15 K (Hartree): -412.984919
Heat capacity at 298.15 K (cal/mol K): 29.146
Atomization energy at 0 K (kcal/mol): -1494.55701057
Atomization energy at 298.15 K (kcal/mol): -1503.065405101
Atomization enthalpy at 298.15 K (kcal/mol): -1511.362329099
Atomization free energy at 298.15 K (kcal/mol): -1391.302914656