Molecule SMILES: COc1c(c([nH]n1)O)N
Rotational constants A, B, C (GHz): 3.26988, 1.25707, 0.91764
Dipole moment mu (Debye): 0.9299
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1218.0403
Zero-point vibrational energy (Hartree): 0.125358
Internal energy at 0 K (Hartree): -471.206758
Internal energy at 298.15 K (Hartree): -471.197766
Enthalpy at 298.15 K (Hartree): -471.196821
Free energy at 298.15 K (Hartree): -471.240289
Heat capacity at 298.15 K (cal/mol K): 32.569
Atomization energy at 0 K (kcal/mol): -1529.250728162
Atomization energy at 298.15 K (kcal/mol): -1537.827521174
Atomization enthalpy at 298.15 K (kcal/mol): -1546.716813668
Atomization free energy at 298.15 K (kcal/mol): -1419.912932493