Molecule SMILES: COC=NC1C2COC12
Rotational constants A, B, C (GHz): 3.79576, 0.97494, 0.89133
Dipole moment mu (Debye): 1.6928
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1353.5938
Zero-point vibrational energy (Hartree): 0.146444
Internal energy at 0 K (Hartree): -439.019558
Internal energy at 298.15 K (Hartree): -439.01075
Enthalpy at 298.15 K (Hartree): -439.009806
Free energy at 298.15 K (Hartree): -439.0541
Heat capacity at 298.15 K (cal/mol K): 31.311
Atomization energy at 0 K (kcal/mol): -1708.9893860501
Atomization energy at 298.15 K (kcal/mol): -1719.460001224
Atomization enthalpy at 298.15 K (kcal/mol): -1729.5359132371
Atomization free energy at 298.15 K (kcal/mol): -1587.531254046