Molecule SMILES: COc1c(nco1)C=O
Rotational constants A, B, C (GHz): 2.90546, 1.32274, 0.91423
Dipole moment mu (Debye): 6.7175
Isotropic polarizability alpha (Bohr^3): 69.08
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1192.8128
Zero-point vibrational energy (Hartree): 0.100268
Internal energy at 0 K (Hartree): -473.849553
Internal energy at 298.15 K (Hartree): -473.841382
Enthalpy at 298.15 K (Hartree): -473.840438
Free energy at 298.15 K (Hartree): -473.883259
Heat capacity at 298.15 K (cal/mol K): 28.145
Atomization energy at 0 K (kcal/mol): -1466.3191055701
Atomization energy at 298.15 K (kcal/mol): -1473.634605492
Atomization enthalpy at 298.15 K (kcal/mol): -1481.338533485
Atomization free energy at 298.15 K (kcal/mol): -1370.822275914