Molecule SMILES: COCC(C)C(N)C#N
Rotational constants A, B, C (GHz): 3.44187, 0.80358, 0.68181
Dipole moment mu (Debye): 3.4811
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1655.9621
Zero-point vibrational energy (Hartree): 0.180924
Internal energy at 0 K (Hartree): -420.405518
Internal energy at 298.15 K (Hartree): -420.394523
Enthalpy at 298.15 K (Hartree): -420.393579
Free energy at 298.15 K (Hartree): -420.442216
Heat capacity at 298.15 K (cal/mol K): 38.41
Atomization energy at 0 K (kcal/mol): -1938.569201281
Atomization energy at 298.15 K (kcal/mol): -1950.333112504
Atomization enthalpy at 298.15 K (kcal/mol): -1962.188012532
Atomization free energy at 298.15 K (kcal/mol): -1798.355452776