Molecule SMILES: c1nc([nH]n1)CC=O
Rotational constants A, B, C (GHz): 6.22111, 1.20559, 1.12009
Dipole moment mu (Debye): 1.6374
Isotropic polarizability alpha (Bohr^3): 59.96
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1010.808
Zero-point vibrational energy (Hartree): 0.096943
Internal energy at 0 K (Hartree): -394.81383
Internal energy at 298.15 K (Hartree): -394.806792
Enthalpy at 298.15 K (Hartree): -394.805848
Free energy at 298.15 K (Hartree): -394.847105
Heat capacity at 298.15 K (cal/mol K): 23.922
Atomization energy at 0 K (kcal/mol): -1323.551395435
Atomization energy at 298.15 K (kcal/mol): -1330.688682801
Atomization enthalpy at 298.15 K (kcal/mol): -1337.800242298
Atomization free energy at 298.15 K (kcal/mol): -1236.807061311