Molecule SMILES: c1c(con1)NCC=O
Rotational constants A, B, C (GHz): 3.94395, 0.98637, 0.82594
Dipole moment mu (Debye): 4.3652
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 1307.535
Zero-point vibrational energy (Hartree): 0.112251
Internal energy at 0 K (Hartree): -453.92414
Internal energy at 298.15 K (Hartree): -453.916033
Enthalpy at 298.15 K (Hartree): -453.915089
Free energy at 298.15 K (Hartree): -453.958214
Heat capacity at 298.15 K (cal/mol K): 28.751
Atomization energy at 0 K (kcal/mol): -1500.8521808581
Atomization energy at 298.15 K (kcal/mol): -1509.0963941001
Atomization enthalpy at 298.15 K (kcal/mol): -1517.3933180981
Atomization free energy at 298.15 K (kcal/mol): -1398.848710381