Molecule SMILES: OC1(COC=N)COC1
Rotational constants A, B, C (GHz): 3.95273, 0.83657, 0.79504
Dipole moment mu (Debye): 2.9571
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1464.3992
Zero-point vibrational energy (Hartree): 0.146047
Internal energy at 0 K (Hartree): -476.186313
Internal energy at 298.15 K (Hartree): -476.176966
Enthalpy at 298.15 K (Hartree): -476.176021
Free energy at 298.15 K (Hartree): -476.221863
Heat capacity at 298.15 K (cal/mol K): 32.874
Atomization energy at 0 K (kcal/mol): -1676.953796582
Atomization energy at 298.15 K (kcal/mol): -1687.085556896
Atomization enthalpy at 298.15 K (kcal/mol): -1697.1608414
Atomization free energy at 298.15 K (kcal/mol): -1555.872169978