Molecule SMILES: CC(C)(C#N)N=COC
Rotational constants A, B, C (GHz): 2.9418, 0.84378, 0.78807
Dipole moment mu (Debye): 5.8955
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1555.9465
Zero-point vibrational energy (Hartree): 0.155868
Internal energy at 0 K (Hartree): -419.214491
Internal energy at 298.15 K (Hartree): -419.203794
Enthalpy at 298.15 K (Hartree): -419.202849
Free energy at 298.15 K (Hartree): -419.251183
Heat capacity at 298.15 K (cal/mol K): 37.12
Atomization energy at 0 K (kcal/mol): -1819.0406594521
Atomization energy at 298.15 K (kcal/mol): -1829.2144628691
Atomization enthalpy at 298.15 K (kcal/mol): -1839.882743378
Atomization free energy at 298.15 K (kcal/mol): -1692.194107665