Molecule SMILES: COc1c(con1)N
Rotational constants A, B, C (GHz): 3.33322, 2.00001, 1.26189
Dipole moment mu (Debye): 2.8182
Isotropic polarizability alpha (Bohr^3): 60.35
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 910.981
Zero-point vibrational energy (Hartree): 0.107651
Internal energy at 0 K (Hartree): -415.834928
Internal energy at 298.15 K (Hartree): -415.827312
Enthalpy at 298.15 K (Hartree): -415.826368
Free energy at 298.15 K (Hartree): -415.866907
Heat capacity at 298.15 K (cal/mol K): 27.311
Atomization energy at 0 K (kcal/mol): -1348.718898898
Atomization energy at 298.15 K (kcal/mol): -1356.382038806
Atomization enthalpy at 298.15 K (kcal/mol): -1364.086594308
Atomization free energy at 298.15 K (kcal/mol): -1254.527915471