Molecule SMILES: COc1c(oc(=O)o1)N
Rotational constants A, B, C (GHz): 2.41028, 1.50617, 0.96094
Dipole moment mu (Debye): 4.0155
Isotropic polarizability alpha (Bohr^3): 61.5
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1158.0475
Zero-point vibrational energy (Hartree): 0.099848
Internal energy at 0 K (Hartree): -510.989181
Internal energy at 298.15 K (Hartree): -510.980655
Enthalpy at 298.15 K (Hartree): -510.979711
Free energy at 298.15 K (Hartree): -511.022946
Heat capacity at 298.15 K (cal/mol K): 30.022
Atomization energy at 0 K (kcal/mol): -1417.261079459
Atomization energy at 298.15 K (kcal/mol): -1424.353186177
Atomization enthalpy at 298.15 K (kcal/mol): -1432.05711417
Atomization free energy at 298.15 K (kcal/mol): -1321.545249162