Molecule SMILES: CNc1c(nc[nH]1)C=O
Rotational constants A, B, C (GHz): 2.69228, 1.30805, 0.88942
Dipole moment mu (Debye): 8.4379
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 1251.0936
Zero-point vibrational energy (Hartree): 0.125101
Internal energy at 0 K (Hartree): -434.106105
Internal energy at 298.15 K (Hartree): -434.097474
Enthalpy at 298.15 K (Hartree): -434.09653
Free energy at 298.15 K (Hartree): -434.139839
Heat capacity at 298.15 K (cal/mol K): 30.86
Atomization energy at 0 K (kcal/mol): -1602.7659175481
Atomization energy at 298.15 K (kcal/mol): -1611.569868818
Atomization enthalpy at 298.15 K (kcal/mol): -1620.459788821
Atomization free energy at 298.15 K (kcal/mol): -1493.811529878