Molecule SMILES: O=C1CC2COC=NC12
Rotational constants A, B, C (GHz): 3.04432, 1.56173, 1.22239
Dipole moment mu (Debye): 3.7172
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1002.4628
Zero-point vibrational energy (Hartree): 0.126004
Internal energy at 0 K (Hartree): -437.89795
Internal energy at 298.15 K (Hartree): -437.890863
Enthalpy at 298.15 K (Hartree): -437.889919
Free energy at 298.15 K (Hartree): -437.929751
Heat capacity at 298.15 K (cal/mol K): 27.263
Atomization energy at 0 K (kcal/mol): -1633.0218914921
Atomization energy at 298.15 K (kcal/mol): -1642.7953441671
Atomization enthalpy at 298.15 K (kcal/mol): -1651.68526417
Atomization free energy at 298.15 K (kcal/mol): -1523.2147190911