Molecule SMILES: COc1c(nc(o1)N)O
Rotational constants A, B, C (GHz): 2.54346, 1.40835, 0.95168
Dipole moment mu (Debye): 2.1309
Isotropic polarizability alpha (Bohr^3): 65.88
HOMO energy (Hartree): -0.1835
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1191.2674
Zero-point vibrational energy (Hartree): 0.112105
Internal energy at 0 K (Hartree): -491.098825
Internal energy at 298.15 K (Hartree): -491.089922
Enthalpy at 298.15 K (Hartree): -491.088978
Free energy at 298.15 K (Hartree): -491.132755
Heat capacity at 298.15 K (cal/mol K): 31.873
Atomization energy at 0 K (kcal/mol): -1473.79273776
Atomization energy at 298.15 K (kcal/mol): -1481.536826329
Atomization enthalpy at 298.15 K (kcal/mol): -1489.8337503271
Atomization free energy at 298.15 K (kcal/mol): -1371.4428823151