Molecule SMILES: COCc1cocc1N
Rotational constants A, B, C (GHz): 3.18385, 1.02771, 0.78571
Dipole moment mu (Debye): 2.4929
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.1954
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1430.2374
Zero-point vibrational energy (Hartree): 0.147483
Internal energy at 0 K (Hartree): -439.088494
Internal energy at 298.15 K (Hartree): -439.079268
Enthalpy at 298.15 K (Hartree): -439.078324
Free energy at 298.15 K (Hartree): -439.123282
Heat capacity at 298.15 K (cal/mol K): 33.051
Atomization energy at 0 K (kcal/mol): -1752.2473464741
Atomization energy at 298.15 K (kcal/mol): -1762.455662886
Atomization enthalpy at 298.15 K (kcal/mol): -1772.531574899
Atomization free energy at 298.15 K (kcal/mol): -1630.9435816841