Molecule SMILES: c1c(nc[nH]1)NCC=O
Rotational constants A, B, C (GHz): 4.03107, 0.9944, 0.82976
Dipole moment mu (Debye): 1.9815
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.1934
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.167
Electronic spatial extent r2 (Bohr^2): 1317.9741
Zero-point vibrational energy (Hartree): 0.125278
Internal energy at 0 K (Hartree): -434.100055
Internal energy at 298.15 K (Hartree): -434.09174
Enthalpy at 298.15 K (Hartree): -434.090796
Free energy at 298.15 K (Hartree): -434.134097
Heat capacity at 298.15 K (cal/mol K): 30.034
Atomization energy at 0 K (kcal/mol): -1598.969488098
Atomization energy at 298.15 K (kcal/mol): -1607.9717322121
Atomization enthalpy at 298.15 K (kcal/mol): -1616.861652215
Atomization free energy at 298.15 K (kcal/mol): -1490.2083732001