Molecule SMILES: COCC1CC(O1)=NC
Rotational constants A, B, C (GHz): 3.28083, 0.9181, 0.75726
Dipole moment mu (Debye): 0.9644
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1529.2168
Zero-point vibrational energy (Hartree): 0.169065
Internal energy at 0 K (Hartree): -440.26822
Internal energy at 298.15 K (Hartree): -440.258171
Enthalpy at 298.15 K (Hartree): -440.257227
Free energy at 298.15 K (Hartree): -440.304424
Heat capacity at 298.15 K (cal/mol K): 34.756
Atomization energy at 0 K (kcal/mol): -1864.6844090941
Atomization energy at 298.15 K (kcal/mol): -1876.153391087
Atomization enthalpy at 298.15 K (kcal/mol): -1887.41529511
Atomization free energy at 298.15 K (kcal/mol): -1730.898235276