Molecule SMILES: C(C=O)c1c(nn[nH]1)O
Rotational constants A, B, C (GHz): 3.17966, 1.12805, 0.88496
Dipole moment mu (Debye): 1.8986
Isotropic polarizability alpha (Bohr^3): 65.73
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1226.5581
Zero-point vibrational energy (Hartree): 0.100853
Internal energy at 0 K (Hartree): -470.008899
Internal energy at 298.15 K (Hartree): -470.000691
Enthalpy at 298.15 K (Hartree): -469.999747
Free energy at 298.15 K (Hartree): -470.043578
Heat capacity at 298.15 K (cal/mol K): 28.625
Atomization energy at 0 K (kcal/mol): -1405.4350448451
Atomization energy at 298.15 K (kcal/mol): -1412.7266994251
Atomization enthalpy at 298.15 K (kcal/mol): -1420.4306274181
Atomization free energy at 298.15 K (kcal/mol): -1310.1885912801