Molecule SMILES: COc1conc1N
Rotational constants A, B, C (GHz): 3.45138, 1.91305, 1.24209
Dipole moment mu (Debye): 3.8111
Isotropic polarizability alpha (Bohr^3): 60.17
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 920.4634
Zero-point vibrational energy (Hartree): 0.107607
Internal energy at 0 K (Hartree): -415.833484
Internal energy at 298.15 K (Hartree): -415.826002
Enthalpy at 298.15 K (Hartree): -415.825058
Free energy at 298.15 K (Hartree): -415.865298
Heat capacity at 298.15 K (cal/mol K): 27.301
Atomization energy at 0 K (kcal/mol): -1347.8127759021
Atomization energy at 298.15 K (kcal/mol): -1355.5600020161
Atomization enthalpy at 298.15 K (kcal/mol): -1363.2645575181
Atomization free energy at 298.15 K (kcal/mol): -1253.51825349