Molecule SMILES: CCc1ccnc(=O)[nH]1
Rotational constants A, B, C (GHz): 2.9967, 1.25214, 0.94211
Dipole moment mu (Debye): 6.529
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 1240.095
Zero-point vibrational energy (Hartree): 0.137937
Internal energy at 0 K (Hartree): -418.08563
Internal energy at 298.15 K (Hartree): -418.077506
Enthalpy at 298.15 K (Hartree): -418.076562
Free energy at 298.15 K (Hartree): -418.11902
Heat capacity at 298.15 K (cal/mol K): 30.045
Atomization energy at 0 K (kcal/mol): -1738.521842117
Atomization energy at 298.15 K (kcal/mol): -1748.5331207031
Atomization enthalpy at 298.15 K (kcal/mol): -1758.0160367111
Atomization free energy at 298.15 K (kcal/mol): -1622.974217384