Molecule SMILES: CC(C)(C#N)OC=NC
Rotational constants A, B, C (GHz): 3.41034, 0.8224, 0.77955
Dipole moment mu (Debye): 5.4003
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1555.5821
Zero-point vibrational energy (Hartree): 0.155346
Internal energy at 0 K (Hartree): -419.214593
Internal energy at 298.15 K (Hartree): -419.20399
Enthalpy at 298.15 K (Hartree): -419.203046
Free energy at 298.15 K (Hartree): -419.250557
Heat capacity at 298.15 K (cal/mol K): 37.252
Atomization energy at 0 K (kcal/mol): -1819.10466537
Atomization energy at 298.15 K (kcal/mol): -1829.337454633
Atomization enthalpy at 298.15 K (kcal/mol): -1840.006362651
Atomization free energy at 298.15 K (kcal/mol): -1691.801287031