Molecule SMILES: CNc1c(con1)C=O
Rotational constants A, B, C (GHz): 2.72333, 1.287, 0.87965
Dipole moment mu (Debye): 2.7754
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 1246.59
Zero-point vibrational energy (Hartree): 0.112387
Internal energy at 0 K (Hartree): -453.944421
Internal energy at 298.15 K (Hartree): -453.93597
Enthalpy at 298.15 K (Hartree): -453.935026
Free energy at 298.15 K (Hartree): -453.977901
Heat capacity at 298.15 K (cal/mol K): 29.77
Atomization energy at 0 K (kcal/mol): -1513.578690887
Atomization energy at 298.15 K (kcal/mol): -1521.607041033
Atomization enthalpy at 298.15 K (kcal/mol): -1529.903965031
Atomization free energy at 298.15 K (kcal/mol): -1411.202480064