Molecule SMILES: O=CC1OC=NC11CC1
Rotational constants A, B, C (GHz): 2.57294, 1.6617, 1.2213
Dipole moment mu (Debye): 2.7284
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1022.4382
Zero-point vibrational energy (Hartree): 0.123876
Internal energy at 0 K (Hartree): -437.88484
Internal energy at 298.15 K (Hartree): -437.87707
Enthalpy at 298.15 K (Hartree): -437.876126
Free energy at 298.15 K (Hartree): -437.917824
Heat capacity at 298.15 K (cal/mol K): 28.73
Atomization energy at 0 K (kcal/mol): -1624.7952485021
Atomization energy at 298.15 K (kcal/mol): -1634.14011253
Atomization enthalpy at 298.15 K (kcal/mol): -1643.030032533
Atomization free energy at 298.15 K (kcal/mol): -1515.730419248