Molecule SMILES: c1cn2c(c1N)CC=C2
Rotational constants A, B, C (GHz): 3.24001, 1.64068, 1.09808
Dipole moment mu (Debye): 1.3933
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.1703
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.1761
Electronic spatial extent r2 (Bohr^2): 1062.4243
Zero-point vibrational energy (Hartree): 0.138937
Internal energy at 0 K (Hartree): -380.907054
Internal energy at 298.15 K (Hartree): -380.899635
Enthalpy at 298.15 K (Hartree): -380.89869
Free energy at 298.15 K (Hartree): -380.93863
Heat capacity at 298.15 K (cal/mol K): 29.602
Atomization energy at 0 K (kcal/mol): -1763.1396476961
Atomization energy at 298.15 K (kcal/mol): -1773.593947636
Atomization enthalpy at 298.15 K (kcal/mol): -1783.076236135
Atomization free energy at 298.15 K (kcal/mol): -1646.709745309