Molecule SMILES: c1c(nc(o1)N)CC=O
Rotational constants A, B, C (GHz): 4.59867, 0.86767, 0.78529
Dipole moment mu (Debye): 4.35
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1397.5782
Zero-point vibrational energy (Hartree): 0.112425
Internal energy at 0 K (Hartree): -453.989705
Internal energy at 298.15 K (Hartree): -453.981294
Enthalpy at 298.15 K (Hartree): -453.98035
Free energy at 298.15 K (Hartree): -454.023949
Heat capacity at 298.15 K (cal/mol K): 30.047
Atomization energy at 0 K (kcal/mol): -1541.994808443
Atomization energy at 298.15 K (kcal/mol): -1550.048258949
Atomization enthalpy at 298.15 K (kcal/mol): -1558.345182947
Atomization free energy at 298.15 K (kcal/mol): -1440.098014496