Molecule SMILES: Cc1nc2[nH]ncn2n1
Rotational constants A, B, C (GHz): 5.56591, 1.34372, 1.08971
Dipole moment mu (Debye): 1.0876
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1039.659
Zero-point vibrational energy (Hartree): 0.104448
Internal energy at 0 K (Hartree): -429.069318
Internal energy at 298.15 K (Hartree): -429.062423
Enthalpy at 298.15 K (Hartree): -429.061479
Free energy at 298.15 K (Hartree): -429.100727
Heat capacity at 298.15 K (cal/mol K): 25.747
Atomization energy at 0 K (kcal/mol): -1419.14925404
Atomization energy at 298.15 K (kcal/mol): -1427.264827937
Atomization enthalpy at 298.15 K (kcal/mol): -1434.96875593
Atomization free energy at 298.15 K (kcal/mol): -1321.746679551