Molecule SMILES: COC(C)=NC(C)C#N
Rotational constants A, B, C (GHz): 2.43297, 1.0576, 0.87897
Dipole moment mu (Debye): 3.6632
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1403.4654
Zero-point vibrational energy (Hartree): 0.156531
Internal energy at 0 K (Hartree): -419.23065
Internal energy at 298.15 K (Hartree): -419.220101
Enthalpy at 298.15 K (Hartree): -419.219157
Free energy at 298.15 K (Hartree): -419.266916
Heat capacity at 298.15 K (cal/mol K): 36.522
Atomization energy at 0 K (kcal/mol): -1829.1805773831
Atomization energy at 298.15 K (kcal/mol): -1839.4472521321
Atomization enthalpy at 298.15 K (kcal/mol): -1850.11616015
Atomization free energy at 298.15 K (kcal/mol): -1702.066706762