Molecule SMILES: CC1C2C3N2C=NC13C
Rotational constants A, B, C (GHz): 2.19366, 2.06504, 1.69867
Dipole moment mu (Debye): 1.8615
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 940.8524
Zero-point vibrational energy (Hartree): 0.159803
Internal energy at 0 K (Hartree): -382.037938
Internal energy at 298.15 K (Hartree): -382.03021
Enthalpy at 298.15 K (Hartree): -382.029266
Free energy at 298.15 K (Hartree): -382.069543
Heat capacity at 298.15 K (cal/mol K): 30.986
Atomization energy at 0 K (kcal/mol): -1844.927915738
Atomization energy at 298.15 K (kcal/mol): -1856.9654208851
Atomization enthalpy at 298.15 K (kcal/mol): -1867.634328903
Atomization free energy at 298.15 K (kcal/mol): -1715.1452493401