Molecule SMILES: C1C2NC2C2=CNN=C12
Rotational constants A, B, C (GHz): 4.02493, 1.56249, 1.22322
Dipole moment mu (Debye): 2.5621
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 978.8408
Zero-point vibrational energy (Hartree): 0.129227
Internal energy at 0 K (Hartree): -396.923908
Internal energy at 298.15 K (Hartree): -396.917591
Enthalpy at 298.15 K (Hartree): -396.916647
Free energy at 298.15 K (Hartree): -396.954411
Heat capacity at 298.15 K (cal/mol K): 25.99
Atomization energy at 0 K (kcal/mol): -1625.111513038
Atomization energy at 298.15 K (kcal/mol): -1635.3681476431
Atomization enthalpy at 298.15 K (kcal/mol): -1644.258067646
Atomization free energy at 298.15 K (kcal/mol): -1514.385667461