Molecule SMILES: CCc1cncc(=O)o1
Rotational constants A, B, C (GHz): 2.88037, 1.33263, 0.96584
Dipole moment mu (Debye): 3.5722
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0777
HOMO-LUMO gap (Hartree): 0.1687
Electronic spatial extent r2 (Bohr^2): 1200.9124
Zero-point vibrational energy (Hartree): 0.124448
Internal energy at 0 K (Hartree): -437.940858
Internal energy at 298.15 K (Hartree): -437.932778
Enthalpy at 298.15 K (Hartree): -437.931834
Free energy at 298.15 K (Hartree): -437.974152
Heat capacity at 298.15 K (cal/mol K): 29.502
Atomization energy at 0 K (kcal/mol): -1659.9470476641
Atomization energy at 298.15 K (kcal/mol): -1669.0973839021
Atomization enthalpy at 298.15 K (kcal/mol): -1677.987303905
Atomization free energy at 298.15 K (kcal/mol): -1551.0767462001