Molecule SMILES: CNc1c([nH]nn1)C=O
Rotational constants A, B, C (GHz): 2.97897, 1.2571, 0.89018
Dipole moment mu (Debye): 3.0902
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.1592
Electronic spatial extent r2 (Bohr^2): 1235.7587
Zero-point vibrational energy (Hartree): 0.113542
Internal energy at 0 K (Hartree): -450.132996
Internal energy at 298.15 K (Hartree): -450.124526
Enthalpy at 298.15 K (Hartree): -450.123582
Free energy at 298.15 K (Hartree): -450.166601
Heat capacity at 298.15 K (cal/mol K): 29.637
Atomization energy at 0 K (kcal/mol): -1471.036090723
Atomization energy at 298.15 K (kcal/mol): -1479.051890689
Atomization enthalpy at 298.15 K (kcal/mol): -1487.348814687
Atomization free energy at 298.15 K (kcal/mol): -1368.378128359