Molecule SMILES: c1n[nH]c2n1cnn2
Rotational constants A, B, C (GHz): 5.8327, 2.32017, 1.65989
Dipole moment mu (Debye): 3.951
Isotropic polarizability alpha (Bohr^3): 56.25
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 681.1339
Zero-point vibrational energy (Hartree): 0.076194
Internal energy at 0 K (Hartree): -389.754143
Internal energy at 298.15 K (Hartree): -389.748837
Enthalpy at 298.15 K (Hartree): -389.747893
Free energy at 298.15 K (Hartree): -389.783411
Heat capacity at 298.15 K (cal/mol K): 20.161
Atomization energy at 0 K (kcal/mol): -1125.564775827
Atomization energy at 298.15 K (kcal/mol): -1132.011175784
Atomization enthalpy at 298.15 K (kcal/mol): -1137.936743271
Atomization free energy at 298.15 K (kcal/mol): -1049.316784746