Molecule SMILES: C1CC2C3OC=NC2C13
Rotational constants A, B, C (GHz): 3.79336, 1.63382, 1.51682
Dipole moment mu (Debye): 2.0258
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 918.7182
Zero-point vibrational energy (Hartree): 0.152512
Internal energy at 0 K (Hartree): -401.952057
Internal energy at 298.15 K (Hartree): -401.945919
Enthalpy at 298.15 K (Hartree): -401.944974
Free energy at 298.15 K (Hartree): -401.982221
Heat capacity at 298.15 K (cal/mol K): 26.005
Atomization energy at 0 K (kcal/mol): -1803.3077538041
Atomization energy at 298.15 K (kcal/mol): -1815.454445517
Atomization enthalpy at 298.15 K (kcal/mol): -1825.529730021
Atomization free energy at 298.15 K (kcal/mol): -1679.35841107