Molecule SMILES: Cc1cn(cc1O)C=O
Rotational constants A, B, C (GHz): 3.58818, 1.11199, 0.85342
Dipole moment mu (Debye): 4.392
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.1832
Electronic spatial extent r2 (Bohr^2): 1288.9485
Zero-point vibrational energy (Hartree): 0.12366
Internal energy at 0 K (Hartree): -437.943525
Internal energy at 298.15 K (Hartree): -437.934826
Enthalpy at 298.15 K (Hartree): -437.933882
Free energy at 298.15 K (Hartree): -437.976911
Heat capacity at 298.15 K (cal/mol K): 31.673
Atomization energy at 0 K (kcal/mol): -1661.6206141671
Atomization energy at 298.15 K (kcal/mol): -1670.382522334
Atomization enthalpy at 298.15 K (kcal/mol): -1679.272442337
Atomization free energy at 298.15 K (kcal/mol): -1552.808043531