Molecule SMILES: C1NC1C1=CC=NC=C1
Rotational constants A, B, C (GHz): 4.50336, 1.10937, 0.95042
Dipole moment mu (Debye): 3.6709
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1220.0372
Zero-point vibrational energy (Hartree): 0.139754
Internal energy at 0 K (Hartree): -380.901366
Internal energy at 298.15 K (Hartree): -380.894196
Enthalpy at 298.15 K (Hartree): -380.893252
Free energy at 298.15 K (Hartree): -380.933506
Heat capacity at 298.15 K (cal/mol K): 27.579
Atomization energy at 0 K (kcal/mol): -1759.570376504
Atomization energy at 298.15 K (kcal/mol): -1770.1809261851
Atomization enthalpy at 298.15 K (kcal/mol): -1779.663842193
Atomization free energy at 298.15 K (kcal/mol): -1643.4943891931