Molecule SMILES: CNc1ccn(n1)C=O
Rotational constants A, B, C (GHz): 4.89572, 0.9578, 0.80918
Dipole moment mu (Debye): 4.7789
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.1785
Electronic spatial extent r2 (Bohr^2): 1368.5939
Zero-point vibrational energy (Hartree): 0.125379
Internal energy at 0 K (Hartree): -434.098839
Internal energy at 298.15 K (Hartree): -434.09048
Enthalpy at 298.15 K (Hartree): -434.089536
Free energy at 298.15 K (Hartree): -434.132281
Heat capacity at 298.15 K (cal/mol K): 30.054
Atomization energy at 0 K (kcal/mol): -1598.206437154
Atomization energy at 298.15 K (kcal/mol): -1607.181070872
Atomization enthalpy at 298.15 K (kcal/mol): -1616.070990875
Atomization free energy at 298.15 K (kcal/mol): -1489.068816856