Molecule SMILES: COCCC(C)(N)C#N
Rotational constants A, B, C (GHz): 3.31894, 0.74133, 0.70139
Dipole moment mu (Debye): 3.7139
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1697.3537
Zero-point vibrational energy (Hartree): 0.18053
Internal energy at 0 K (Hartree): -420.406001
Internal energy at 298.15 K (Hartree): -420.394988
Enthalpy at 298.15 K (Hartree): -420.394044
Free energy at 298.15 K (Hartree): -420.442692
Heat capacity at 298.15 K (cal/mol K): 38.822
Atomization energy at 0 K (kcal/mol): -1938.8722881281
Atomization energy at 298.15 K (kcal/mol): -1950.6249041891
Atomization enthalpy at 298.15 K (kcal/mol): -1962.479804217
Atomization free energy at 298.15 K (kcal/mol): -1798.6541470601