Molecule SMILES: c1c(ncnn1)NC=O
Rotational constants A, B, C (GHz): 4.70129, 1.14186, 0.91872
Dipole moment mu (Debye): 4.3899
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0741
HOMO-LUMO gap (Hartree): 0.1671
Electronic spatial extent r2 (Bohr^2): 1156.2762
Zero-point vibrational energy (Hartree): 0.090961
Internal energy at 0 K (Hartree): -448.954458
Internal energy at 298.15 K (Hartree): -448.947215
Enthalpy at 298.15 K (Hartree): -448.946271
Free energy at 298.15 K (Hartree): -448.987175
Heat capacity at 298.15 K (cal/mol K): 25.621
Atomization energy at 0 K (kcal/mol): -1359.344508795
Atomization energy at 298.15 K (kcal/mol): -1366.353156816
Atomization enthalpy at 298.15 K (kcal/mol): -1373.464088804
Atomization free energy at 298.15 K (kcal/mol): -1269.500280211