Molecule SMILES: NC1=CNC(=C1)C1CN1
Rotational constants A, B, C (GHz): 4.30408, 0.98696, 0.85072
Dipole moment mu (Debye): 2.1022
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.177
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1353.1587
Zero-point vibrational energy (Hartree): 0.150152
Internal energy at 0 K (Hartree): -398.128186
Internal energy at 298.15 K (Hartree): -398.119606
Enthalpy at 298.15 K (Hartree): -398.118662
Free energy at 298.15 K (Hartree): -398.162193
Heat capacity at 298.15 K (cal/mol K): 32.354
Atomization energy at 0 K (kcal/mol): -1752.955176626
Atomization energy at 298.15 K (kcal/mol): -1763.568863852
Atomization enthalpy at 298.15 K (kcal/mol): -1773.644775865
Atomization free energy at 298.15 K (kcal/mol): -1631.057160813