Molecule SMILES: CC1=CC(=O)OC=NC1
Rotational constants A, B, C (GHz): 2.44544, 1.62746, 1.03578
Dipole moment mu (Debye): 3.4374
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1119.8886
Zero-point vibrational energy (Hartree): 0.124385
Internal energy at 0 K (Hartree): -437.925744
Internal energy at 298.15 K (Hartree): -437.917658
Enthalpy at 298.15 K (Hartree): -437.916714
Free energy at 298.15 K (Hartree): -437.958748
Heat capacity at 298.15 K (cal/mol K): 29.66
Atomization energy at 0 K (kcal/mol): -1650.4628766381
Atomization energy at 298.15 K (kcal/mol): -1659.6094478221
Atomization enthalpy at 298.15 K (kcal/mol): -1668.4993678251
Atomization free energy at 298.15 K (kcal/mol): -1541.4105975641