Molecule SMILES: c1c(c[nH]c1N)NC=O
Rotational constants A, B, C (GHz): 5.563, 0.91585, 0.78859
Dipole moment mu (Debye): 4.118
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.1809
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1373.2269
Zero-point vibrational energy (Hartree): 0.126143
Internal energy at 0 K (Hartree): -434.121328
Internal energy at 298.15 K (Hartree): -434.112747
Enthalpy at 298.15 K (Hartree): -434.111803
Free energy at 298.15 K (Hartree): -434.15479
Heat capacity at 298.15 K (cal/mol K): 31.686
Atomization energy at 0 K (kcal/mol): -1612.318487055
Atomization energy at 298.15 K (kcal/mol): -1621.153813775
Atomization enthalpy at 298.15 K (kcal/mol): -1630.043733778
Atomization free energy at 298.15 K (kcal/mol): -1503.193416937