Molecule SMILES: CC1COC=NC11CC1
Rotational constants A, B, C (GHz): 2.53026, 1.62254, 1.30671
Dipole moment mu (Debye): 1.9449
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1062.4661
Zero-point vibrational energy (Hartree): 0.172268
Internal energy at 0 K (Hartree): -403.155527
Internal energy at 298.15 K (Hartree): -403.147305
Enthalpy at 298.15 K (Hartree): -403.146361
Free energy at 298.15 K (Hartree): -403.188016
Heat capacity at 298.15 K (cal/mol K): 32.207
Atomization energy at 0 K (kcal/mol): -1930.6443901201
Atomization energy at 298.15 K (kcal/mol): -1943.260458565
Atomization enthalpy at 298.15 K (kcal/mol): -1954.522362588
Atomization free energy at 298.15 K (kcal/mol): -1794.783044039