Molecule SMILES: CC1OC=NC11CC1O
Rotational constants A, B, C (GHz): 2.55321, 1.52099, 1.22352
Dipole moment mu (Debye): 1.9202
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1072.2576
Zero-point vibrational energy (Hartree): 0.14736
Internal energy at 0 K (Hartree): -439.083507
Internal energy at 298.15 K (Hartree): -439.07507
Enthalpy at 298.15 K (Hartree): -439.074125
Free energy at 298.15 K (Hartree): -439.116745
Heat capacity at 298.15 K (cal/mol K): 32.033
Atomization energy at 0 K (kcal/mol): -1749.117959091
Atomization energy at 298.15 K (kcal/mol): -1759.821380104
Atomization enthalpy at 298.15 K (kcal/mol): -1769.896664608
Atomization free energy at 298.15 K (kcal/mol): -1626.841555351