Molecule SMILES: C1C2CC3OC=NC2C13
Rotational constants A, B, C (GHz): 3.22319, 1.93683, 1.67757
Dipole moment mu (Debye): 2.0456
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 861.5479
Zero-point vibrational energy (Hartree): 0.152906
Internal energy at 0 K (Hartree): -401.954804
Internal energy at 298.15 K (Hartree): -401.948906
Enthalpy at 298.15 K (Hartree): -401.947961
Free energy at 298.15 K (Hartree): -401.984696
Heat capacity at 298.15 K (cal/mol K): 25.602
Atomization energy at 0 K (kcal/mol): -1805.0315210271
Atomization energy at 298.15 K (kcal/mol): -1817.3288149001
Atomization enthalpy at 298.15 K (kcal/mol): -1827.404099404
Atomization free energy at 298.15 K (kcal/mol): -1680.911495845