Molecule SMILES: C(=O)c1[nH]nc(n1)N
Rotational constants A, B, C (GHz): 7.45929, 1.3476, 1.14251
Dipole moment mu (Debye): 2.0185
Isotropic polarizability alpha (Bohr^3): 61.09
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0754
HOMO-LUMO gap (Hartree): 0.155
Electronic spatial extent r2 (Bohr^2): 950.0137
Zero-point vibrational energy (Hartree): 0.086185
Internal energy at 0 K (Hartree): -410.879179
Internal energy at 298.15 K (Hartree): -410.872426
Enthalpy at 298.15 K (Hartree): -410.871482
Free energy at 298.15 K (Hartree): -410.91011
Heat capacity at 298.15 K (cal/mol K): 24.515
Atomization energy at 0 K (kcal/mol): -1215.954309732
Atomization energy at 298.15 K (kcal/mol): -1222.38125691
Atomization enthalpy at 298.15 K (kcal/mol): -1228.899820402
Atomization free energy at 298.15 K (kcal/mol): -1134.116468479