Molecule SMILES: c1c[nH]nc1NCC=O
Rotational constants A, B, C (GHz): 4.18081, 0.96157, 0.80951
Dipole moment mu (Debye): 2.3805
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.1773
Electronic spatial extent r2 (Bohr^2): 1342.4387
Zero-point vibrational energy (Hartree): 0.125246
Internal energy at 0 K (Hartree): -434.082847
Internal energy at 298.15 K (Hartree): -434.074471
Enthalpy at 298.15 K (Hartree): -434.073527
Free energy at 298.15 K (Hartree): -434.117113
Heat capacity at 298.15 K (cal/mol K): 30.075
Atomization energy at 0 K (kcal/mol): -1588.171313226
Atomization energy at 298.15 K (kcal/mol): -1597.135279291
Atomization enthalpy at 298.15 K (kcal/mol): -1606.025199294
Atomization free energy at 298.15 K (kcal/mol): -1479.5507603441