Molecule SMILES: COCC12NC3C1OC23
Rotational constants A, B, C (GHz): 3.89954, 1.08704, 0.98339
Dipole moment mu (Debye): 1.3028
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1248.1338
Zero-point vibrational energy (Hartree): 0.146483
Internal energy at 0 K (Hartree): -438.948462
Internal energy at 298.15 K (Hartree): -438.94031
Enthalpy at 298.15 K (Hartree): -438.939366
Free energy at 298.15 K (Hartree): -438.981936
Heat capacity at 298.15 K (cal/mol K): 30.221
Atomization energy at 0 K (kcal/mol): -1664.3760061861
Atomization energy at 298.15 K (kcal/mol): -1675.258267264
Atomization enthalpy at 298.15 K (kcal/mol): -1685.334179277
Atomization free energy at 298.15 K (kcal/mol): -1542.2476945701