Molecule SMILES: c1c(c(c[nH]1)NC=O)N
Rotational constants A, B, C (GHz): 2.97607, 1.2965, 0.90743
Dipole moment mu (Debye): 4.4658
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.1923
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1213.6111
Zero-point vibrational energy (Hartree): 0.12636
Internal energy at 0 K (Hartree): -434.119586
Internal energy at 298.15 K (Hartree): -434.11097
Enthalpy at 298.15 K (Hartree): -434.110026
Free energy at 298.15 K (Hartree): -434.153899
Heat capacity at 298.15 K (cal/mol K): 31.328
Atomization energy at 0 K (kcal/mol): -1611.225366377
Atomization energy at 298.15 K (kcal/mol): -1620.038730282
Atomization enthalpy at 298.15 K (kcal/mol): -1628.928650285
Atomization free energy at 298.15 K (kcal/mol): -1502.634306418