Molecule SMILES: c1c(nc[nH]1)NC=O
Rotational constants A, B, C (GHz): 5.93238, 1.48673, 1.1888
Dipole moment mu (Debye): 2.5392
Isotropic polarizability alpha (Bohr^3): 62.23
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 925.2434
Zero-point vibrational energy (Hartree): 0.098458
Internal energy at 0 K (Hartree): -394.846966
Internal energy at 298.15 K (Hartree): -394.840358
Enthalpy at 298.15 K (Hartree): -394.839414
Free energy at 298.15 K (Hartree): -394.878032
Heat capacity at 298.15 K (cal/mol K): 24.302
Atomization energy at 0 K (kcal/mol): -1344.344533659
Atomization energy at 298.15 K (kcal/mol): -1351.751649895
Atomization enthalpy at 298.15 K (kcal/mol): -1358.863209392
Atomization free energy at 298.15 K (kcal/mol): -1256.214032154