Molecule SMILES: COc1nc(=O)nco1
Rotational constants A, B, C (GHz): 3.16245, 1.4335, 0.99256
Dipole moment mu (Debye): 5.0778
Isotropic polarizability alpha (Bohr^3): 61.91
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1098.6116
Zero-point vibrational energy (Hartree): 0.089813
Internal energy at 0 K (Hartree): -489.931999
Internal energy at 298.15 K (Hartree): -489.924404
Enthalpy at 298.15 K (Hartree): -489.92346
Free energy at 298.15 K (Hartree): -489.964922
Heat capacity at 298.15 K (cal/mol K): 26.494
Atomization energy at 0 K (kcal/mol): -1369.4505412401
Atomization energy at 298.15 K (kcal/mol): -1376.238306093
Atomization enthalpy at 298.15 K (kcal/mol): -1383.349238081
Atomization free energy at 298.15 K (kcal/mol): -1279.839746004