Molecule SMILES: CC1N=C2NC3C2C13C
Rotational constants A, B, C (GHz): 2.48457, 1.96979, 1.35689
Dipole moment mu (Debye): 3.6314
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 998.1222
Zero-point vibrational energy (Hartree): 0.158077
Internal energy at 0 K (Hartree): -381.939645
Internal energy at 298.15 K (Hartree): -381.931635
Enthalpy at 298.15 K (Hartree): -381.930691
Free energy at 298.15 K (Hartree): -381.971539
Heat capacity at 298.15 K (cal/mol K): 32.149
Atomization energy at 0 K (kcal/mol): -1783.248173601
Atomization energy at 298.15 K (kcal/mol): -1795.1087212101
Atomization enthalpy at 298.15 K (kcal/mol): -1805.777629228
Atomization free energy at 298.15 K (kcal/mol): -1653.646857304