Molecule SMILES: Cc1c(nco1)OC=O
Rotational constants A, B, C (GHz): 3.42741, 1.13317, 0.86306
Dipole moment mu (Debye): 3.9955
Isotropic polarizability alpha (Bohr^3): 66.88
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1248.0499
Zero-point vibrational energy (Hartree): 0.100176
Internal energy at 0 K (Hartree): -473.87719
Internal energy at 298.15 K (Hartree): -473.868991
Enthalpy at 298.15 K (Hartree): -473.868047
Free energy at 298.15 K (Hartree): -473.911097
Heat capacity at 298.15 K (cal/mol K): 28.157
Atomization energy at 0 K (kcal/mol): -1483.6615718031
Atomization energy at 298.15 K (kcal/mol): -1490.959501473
Atomization enthalpy at 298.15 K (kcal/mol): -1498.663429466
Atomization free energy at 298.15 K (kcal/mol): -1388.290871456