Molecule SMILES: c1c(nc[nH]1)CC=O
Rotational constants A, B, C (GHz): 6.08773, 1.17626, 1.09015
Dipole moment mu (Debye): 4.9465
Isotropic polarizability alpha (Bohr^3): 64.2
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1047.3785
Zero-point vibrational energy (Hartree): 0.108232
Internal energy at 0 K (Hartree): -378.769235
Internal energy at 298.15 K (Hartree): -378.762027
Enthalpy at 298.15 K (Hartree): -378.761083
Free energy at 298.15 K (Hartree): -378.802114
Heat capacity at 298.15 K (cal/mol K): 25.352
Atomization energy at 0 K (kcal/mol): -1444.171802924
Atomization energy at 298.15 K (kcal/mol): -1452.091594013
Atomization enthalpy at 298.15 K (kcal/mol): -1459.796149515
Atomization free energy at 298.15 K (kcal/mol): -1350.801601269