Molecule SMILES: c1nc(nnn1)CC=O
Rotational constants A, B, C (GHz): 4.72621, 0.9964, 0.89005
Dipole moment mu (Debye): 2.028
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.1027
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 1225.0391
Zero-point vibrational energy (Hartree): 0.088292
Internal energy at 0 K (Hartree): -448.905961
Internal energy at 298.15 K (Hartree): -448.898306
Enthalpy at 298.15 K (Hartree): -448.897361
Free energy at 298.15 K (Hartree): -448.93963
Heat capacity at 298.15 K (cal/mol K): 26.153
Atomization energy at 0 K (kcal/mol): -1328.912204822
Atomization energy at 298.15 K (kcal/mol): -1335.6623191351
Atomization enthalpy at 298.15 K (kcal/mol): -1342.772623614
Atomization free energy at 298.15 K (kcal/mol): -1239.665364806