Molecule SMILES: O=CC1OC=NC2CC12
Rotational constants A, B, C (GHz): 3.0536, 1.53256, 1.20744
Dipole moment mu (Debye): 3.0284
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1014.9286
Zero-point vibrational energy (Hartree): 0.124789
Internal energy at 0 K (Hartree): -437.882057
Internal energy at 298.15 K (Hartree): -437.874492
Enthalpy at 298.15 K (Hartree): -437.873548
Free energy at 298.15 K (Hartree): -437.91497
Heat capacity at 298.15 K (cal/mol K): 27.987
Atomization energy at 0 K (kcal/mol): -1623.048890955
Atomization energy at 298.15 K (kcal/mol): -1632.522394328
Atomization enthalpy at 298.15 K (kcal/mol): -1641.412314331
Atomization free energy at 298.15 K (kcal/mol): -1513.939508562