Molecule SMILES: COc1nc(co1)N
Rotational constants A, B, C (GHz): 6.93423, 1.3642, 1.14968
Dipole moment mu (Debye): 2.2661
Isotropic polarizability alpha (Bohr^3): 60.56
HOMO energy (Hartree): -0.1912
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 993.9115
Zero-point vibrational energy (Hartree): 0.107863
Internal energy at 0 K (Hartree): -415.878365
Internal energy at 298.15 K (Hartree): -415.870753
Enthalpy at 298.15 K (Hartree): -415.869809
Free energy at 298.15 K (Hartree): -415.910336
Heat capacity at 298.15 K (cal/mol K): 27.372
Atomization energy at 0 K (kcal/mol): -1375.976007331
Atomization energy at 298.15 K (kcal/mol): -1383.641657275
Atomization enthalpy at 298.15 K (kcal/mol): -1391.346212777
Atomization free energy at 298.15 K (kcal/mol): -1281.780003832