Molecule SMILES: c1conc1NCC=O
Rotational constants A, B, C (GHz): 4.18595, 0.96074, 0.80925
Dipole moment mu (Debye): 1.3147
Isotropic polarizability alpha (Bohr^3): 67.88
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1324.7369
Zero-point vibrational energy (Hartree): 0.112224
Internal energy at 0 K (Hartree): -453.933567
Internal energy at 298.15 K (Hartree): -453.925384
Enthalpy at 298.15 K (Hartree): -453.92444
Free energy at 298.15 K (Hartree): -453.967853
Heat capacity at 298.15 K (cal/mol K): 28.892
Atomization energy at 0 K (kcal/mol): -1506.767708201
Atomization energy at 298.15 K (kcal/mol): -1514.964230759
Atomization enthalpy at 298.15 K (kcal/mol): -1523.261154757
Atomization free energy at 298.15 K (kcal/mol): -1404.897269632