Molecule SMILES: Cc1c(con1)NC=O
Rotational constants A, B, C (GHz): 3.11369, 1.27612, 0.9103
Dipole moment mu (Debye): 4.583
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1202.2725
Zero-point vibrational energy (Hartree): 0.11274
Internal energy at 0 K (Hartree): -453.968477
Internal energy at 298.15 K (Hartree): -453.960302
Enthalpy at 298.15 K (Hartree): -453.959358
Free energy at 298.15 K (Hartree): -454.001755
Heat capacity at 298.15 K (cal/mol K): 29.368
Atomization energy at 0 K (kcal/mol): -1528.6740473911
Atomization energy at 298.15 K (kcal/mol): -1536.875590021
Atomization enthalpy at 298.15 K (kcal/mol): -1545.172514019
Atomization free energy at 298.15 K (kcal/mol): -1426.17107975