Molecule SMILES: c1cnoc1NCC=O
Rotational constants A, B, C (GHz): 4.21363, 0.99843, 0.83851
Dipole moment mu (Debye): 5.3907
Isotropic polarizability alpha (Bohr^3): 69.36
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1298.6007
Zero-point vibrational energy (Hartree): 0.111878
Internal energy at 0 K (Hartree): -453.935703
Internal energy at 298.15 K (Hartree): -453.927393
Enthalpy at 298.15 K (Hartree): -453.926448
Free energy at 298.15 K (Hartree): -453.970071
Heat capacity at 298.15 K (cal/mol K): 29.254
Atomization energy at 0 K (kcal/mol): -1508.1080674251
Atomization energy at 298.15 K (kcal/mol): -1516.2248963401
Atomization enthalpy at 298.15 K (kcal/mol): -1524.521192829
Atomization free energy at 298.15 K (kcal/mol): -1406.289084594