Molecule SMILES: CC(C)C(C)(CO)C#N
Rotational constants A, B, C (GHz): 2.01384, 1.2319, 1.17308
Dipole moment mu (Debye): 3.173
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2802
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1268.0098
Zero-point vibrational energy (Hartree): 0.191783
Internal energy at 0 K (Hartree): -404.37057
Internal energy at 298.15 K (Hartree): -404.359598
Enthalpy at 298.15 K (Hartree): -404.358654
Free energy at 298.15 K (Hartree): -404.406127
Heat capacity at 298.15 K (cal/mol K): 40.229
Atomization energy at 0 K (kcal/mol): -2065.2431880931
Atomization energy at 298.15 K (kcal/mol): -2077.9107122761
Atomization enthalpy at 298.15 K (kcal/mol): -2090.358608309
Atomization free energy at 298.15 K (kcal/mol): -1917.9360778521