Molecule SMILES: CC1OC=NCC11CO1
Rotational constants A, B, C (GHz): 2.42555, 1.80999, 1.18666
Dipole moment mu (Debye): 1.5613
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1046.2704
Zero-point vibrational energy (Hartree): 0.148293
Internal energy at 0 K (Hartree): -439.077524
Internal energy at 298.15 K (Hartree): -439.069531
Enthalpy at 298.15 K (Hartree): -439.068587
Free energy at 298.15 K (Hartree): -439.110032
Heat capacity at 298.15 K (cal/mol K): 30.559
Atomization energy at 0 K (kcal/mol): -1745.363572744
Atomization energy at 298.15 K (kcal/mol): -1756.345607753
Atomization enthalpy at 298.15 K (kcal/mol): -1766.421519766
Atomization free energy at 298.15 K (kcal/mol): -1622.629087434