Molecule SMILES: Cc1c(oncc1=O)C
Rotational constants A, B, C (GHz): 2.28117, 1.84859, 1.03425
Dipole moment mu (Debye): 3.3268
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0617
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1106.0652
Zero-point vibrational energy (Hartree): 0.122709
Internal energy at 0 K (Hartree): -437.896304
Internal energy at 298.15 K (Hartree): -437.887534
Enthalpy at 298.15 K (Hartree): -437.88659
Free energy at 298.15 K (Hartree): -437.930866
Heat capacity at 298.15 K (cal/mol K): 30.934
Atomization energy at 0 K (kcal/mol): -1631.9890116781
Atomization energy at 298.15 K (kcal/mol): -1640.7063667061
Atomization enthalpy at 298.15 K (kcal/mol): -1649.5962867091
Atomization free energy at 298.15 K (kcal/mol): -1523.914391626