Molecule SMILES: COc1c(oc(n1)N)O
Rotational constants A, B, C (GHz): 2.36519, 1.49071, 0.92321
Dipole moment mu (Debye): 1.7713
Isotropic polarizability alpha (Bohr^3): 65.81
HOMO energy (Hartree): -0.1807
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1202.1551
Zero-point vibrational energy (Hartree): 0.111892
Internal energy at 0 K (Hartree): -491.096316
Internal energy at 298.15 K (Hartree): -491.087324
Enthalpy at 298.15 K (Hartree): -491.08638
Free energy at 298.15 K (Hartree): -491.130686
Heat capacity at 298.15 K (cal/mol K): 31.949
Atomization energy at 0 K (kcal/mol): -1472.2183176791
Atomization energy at 298.15 K (kcal/mol): -1479.906557947
Atomization enthalpy at 298.15 K (kcal/mol): -1488.203481945
Atomization free energy at 298.15 K (kcal/mol): -1370.144566194