Molecule SMILES: C1NC2=NC3CN(C3)C12
Rotational constants A, B, C (GHz): 3.44269, 1.7779, 1.48265
Dipole moment mu (Debye): 1.2737
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 914.9507
Zero-point vibrational energy (Hartree): 0.152237
Internal energy at 0 K (Hartree): -398.062004
Internal energy at 298.15 K (Hartree): -398.055688
Enthalpy at 298.15 K (Hartree): -398.054743
Free energy at 298.15 K (Hartree): -398.092293
Heat capacity at 298.15 K (cal/mol K): 26.883
Atomization energy at 0 K (kcal/mol): -1711.425375988
Atomization energy at 298.15 K (kcal/mol): -1723.45974359
Atomization enthalpy at 298.15 K (kcal/mol): -1733.535028094
Atomization free energy at 298.15 K (kcal/mol): -1587.194281713