Molecule SMILES: CC12OC=NC3CC1C23
Rotational constants A, B, C (GHz): 2.77853, 2.02785, 1.471
Dipole moment mu (Debye): 2.2408
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 927.4905
Zero-point vibrational energy (Hartree): 0.149811
Internal energy at 0 K (Hartree): -401.934337
Internal energy at 298.15 K (Hartree): -401.927329
Enthalpy at 298.15 K (Hartree): -401.926385
Free energy at 298.15 K (Hartree): -401.965295
Heat capacity at 298.15 K (cal/mol K): 28.654
Atomization energy at 0 K (kcal/mol): -1792.1882943241
Atomization energy at 298.15 K (kcal/mol): -1803.789053207
Atomization enthalpy at 298.15 K (kcal/mol): -1813.86496522
Atomization free energy at 298.15 K (kcal/mol): -1668.737193736