Molecule SMILES: N=COC12CC1OC2=N
Rotational constants A, B, C (GHz): 3.22576, 1.24298, 0.9865
Dipole moment mu (Debye): 2.8502
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1162.9918
Zero-point vibrational energy (Hartree): 0.11154
Internal energy at 0 K (Hartree): -453.895562
Internal energy at 298.15 K (Hartree): -453.887518
Enthalpy at 298.15 K (Hartree): -453.886574
Free energy at 298.15 K (Hartree): -453.929199
Heat capacity at 298.15 K (cal/mol K): 29.197
Atomization energy at 0 K (kcal/mol): -1482.919228656
Atomization energy at 298.15 K (kcal/mol): -1491.2029749651
Atomization enthalpy at 298.15 K (kcal/mol): -1499.499898963
Atomization free energy at 298.15 K (kcal/mol): -1380.641536746