Molecule SMILES: Cc1nnc(o1)C
Rotational constants A, B, C (GHz): 7.1025, 2.16253, 1.69276
Dipole moment mu (Debye): 3.5228
Isotropic polarizability alpha (Bohr^3): 55.94
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 725.9997
Zero-point vibrational energy (Hartree): 0.101749
Internal energy at 0 K (Hartree): -340.669862
Internal energy at 298.15 K (Hartree): -340.66319
Enthalpy at 298.15 K (Hartree): -340.662246
Free energy at 298.15 K (Hartree): -340.700439
Heat capacity at 298.15 K (cal/mol K): 23.23
Atomization energy at 0 K (kcal/mol): -1285.662402015
Atomization energy at 298.15 K (kcal/mol): -1293.029357675
Atomization enthalpy at 298.15 K (kcal/mol): -1300.141544681
Atomization free energy at 298.15 K (kcal/mol): -1199.974793047