Molecule SMILES: Cc1nc(co1)NC=O
Rotational constants A, B, C (GHz): 5.65663, 0.96362, 0.8276
Dipole moment mu (Debye): 2.616
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1323.802
Zero-point vibrational energy (Hartree): 0.113128
Internal energy at 0 K (Hartree): -454.014983
Internal energy at 298.15 K (Hartree): -454.00678
Enthalpy at 298.15 K (Hartree): -454.005836
Free energy at 298.15 K (Hartree): -454.04841
Heat capacity at 298.15 K (cal/mol K): 29.171
Atomization energy at 0 K (kcal/mol): -1557.856980945
Atomization energy at 298.15 K (kcal/mol): -1566.040953323
Atomization enthalpy at 298.15 K (kcal/mol): -1574.337877321
Atomization free energy at 298.15 K (kcal/mol): -1455.447512145