Molecule SMILES: c1c2c(ncn1)C=CC2
Rotational constants A, B, C (GHz): 3.9652, 1.64678, 1.17192
Dipole moment mu (Debye): 3.4255
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 979.815
Zero-point vibrational energy (Hartree): 0.117039
Internal energy at 0 K (Hartree): -379.74552
Internal energy at 298.15 K (Hartree): -379.739414
Enthalpy at 298.15 K (Hartree): -379.73847
Free energy at 298.15 K (Hartree): -379.77587
Heat capacity at 298.15 K (cal/mol K): 24.557
Atomization energy at 0 K (kcal/mol): -1662.118228804
Atomization energy at 298.15 K (kcal/mol): -1671.6193425731
Atomization enthalpy at 298.15 K (kcal/mol): -1679.916266571
Atomization free energy at 298.15 K (kcal/mol): -1558.289962155