Molecule SMILES: c1coc2c1N=COC2
Rotational constants A, B, C (GHz): 3.8273, 1.64582, 1.15925
Dipole moment mu (Debye): 1.4377
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 966.7307
Zero-point vibrational energy (Hartree): 0.103952
Internal energy at 0 K (Hartree): -436.714866
Internal energy at 298.15 K (Hartree): -436.708349
Enthalpy at 298.15 K (Hartree): -436.707405
Free energy at 298.15 K (Hartree): -436.746405
Heat capacity at 298.15 K (cal/mol K): 24.653
Atomization energy at 0 K (kcal/mol): -1518.47765365
Atomization energy at 298.15 K (kcal/mol): -1526.8316809671
Atomization enthalpy at 298.15 K (kcal/mol): -1534.53560896
Atomization free energy at 298.15 K (kcal/mol): -1421.877035663