Molecule SMILES: O=C1COC=NC2CC12
Rotational constants A, B, C (GHz): 2.52037, 1.81197, 1.26309
Dipole moment mu (Debye): 1.5048
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 983.9053
Zero-point vibrational energy (Hartree): 0.125373
Internal energy at 0 K (Hartree): -437.883628
Internal energy at 298.15 K (Hartree): -437.876161
Enthalpy at 298.15 K (Hartree): -437.875217
Free energy at 298.15 K (Hartree): -437.915911
Heat capacity at 298.15 K (cal/mol K): 28.327
Atomization energy at 0 K (kcal/mol): -1624.034707594
Atomization energy at 298.15 K (kcal/mol): -1633.569706849
Atomization enthalpy at 298.15 K (kcal/mol): -1642.459626852
Atomization free energy at 298.15 K (kcal/mol): -1514.529994531