Molecule SMILES: COc1nc(=O)onn1
Rotational constants A, B, C (GHz): 3.15827, 1.4381, 0.99436
Dipole moment mu (Debye): 4.368
Isotropic polarizability alpha (Bohr^3): 60.23
HOMO energy (Hartree): -0.2855
LUMO energy (Hartree): -0.1156
HOMO-LUMO gap (Hartree): 0.1699
Electronic spatial extent r2 (Bohr^2): 1082.9686
Zero-point vibrational energy (Hartree): 0.07606
Internal energy at 0 K (Hartree): -505.916082
Internal energy at 298.15 K (Hartree): -505.908442
Enthalpy at 298.15 K (Hartree): -505.907497
Free energy at 298.15 K (Hartree): -505.948957
Heat capacity at 298.15 K (cal/mol K): 26.591
Atomization energy at 0 K (kcal/mol): -1210.8583091431
Atomization energy at 298.15 K (kcal/mol): -1216.728655838
Atomization enthalpy at 298.15 K (kcal/mol): -1223.245964312
Atomization free energy at 298.15 K (kcal/mol): -1127.594767442