Molecule SMILES: OC1C2N=C3NCC3C12
Rotational constants A, B, C (GHz): 2.97572, 1.70011, 1.62203
Dipole moment mu (Debye): 1.3513
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 903.339
Zero-point vibrational energy (Hartree): 0.138653
Internal energy at 0 K (Hartree): -417.956934
Internal energy at 298.15 K (Hartree): -417.949921
Enthalpy at 298.15 K (Hartree): -417.948977
Free energy at 298.15 K (Hartree): -417.988055
Heat capacity at 298.15 K (cal/mol K): 28.363
Atomization energy at 0 K (kcal/mol): -1657.763943853
Atomization energy at 298.15 K (kcal/mol): -1668.472384938
Atomization enthalpy at 298.15 K (kcal/mol): -1677.955300946
Atomization free energy at 298.15 K (kcal/mol): -1540.792501199