Molecule SMILES: COc1nc(c(o1)O)N
Rotational constants A, B, C (GHz): 3.35201, 1.21756, 0.90164
Dipole moment mu (Debye): 2.2324
Isotropic polarizability alpha (Bohr^3): 65.29
HOMO energy (Hartree): -0.1833
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1229.8768
Zero-point vibrational energy (Hartree): 0.112146
Internal energy at 0 K (Hartree): -491.09477
Internal energy at 298.15 K (Hartree): -491.085886
Enthalpy at 298.15 K (Hartree): -491.084941
Free energy at 298.15 K (Hartree): -491.128511
Heat capacity at 298.15 K (cal/mol K): 31.722
Atomization energy at 0 K (kcal/mol): -1471.248188765
Atomization energy at 298.15 K (kcal/mol): -1479.004200005
Atomization enthalpy at 298.15 K (kcal/mol): -1487.300496494
Atomization free energy at 298.15 K (kcal/mol): -1368.779734119