Molecule SMILES: Cc1n[nH]c2n1cnn2
Rotational constants A, B, C (GHz): 3.51768, 1.73002, 1.16813
Dipole moment mu (Debye): 4.6024
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 970.9497
Zero-point vibrational energy (Hartree): 0.103677
Internal energy at 0 K (Hartree): -429.055421
Internal energy at 298.15 K (Hartree): -429.048358
Enthalpy at 298.15 K (Hartree): -429.047414
Free energy at 298.15 K (Hartree): -429.08688
Heat capacity at 298.15 K (cal/mol K): 26.295
Atomization energy at 0 K (kcal/mol): -1410.428761467
Atomization energy at 298.15 K (kcal/mol): -1418.438913852
Atomization enthalpy at 298.15 K (kcal/mol): -1426.142841845
Atomization free energy at 298.15 K (kcal/mol): -1313.057562428