Molecule SMILES: CC(C)C(O)CCC#N
Rotational constants A, B, C (GHz): 3.47327, 0.70815, 0.61445
Dipole moment mu (Debye): 4.1234
Isotropic polarizability alpha (Bohr^3): 83.62
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1818.8844
Zero-point vibrational energy (Hartree): 0.191953
Internal energy at 0 K (Hartree): -404.37575
Internal energy at 298.15 K (Hartree): -404.364808
Enthalpy at 298.15 K (Hartree): -404.363863
Free energy at 298.15 K (Hartree): -404.412358
Heat capacity at 298.15 K (cal/mol K): 39.325
Atomization energy at 0 K (kcal/mol): -2068.493684713
Atomization energy at 298.15 K (kcal/mol): -2081.180034166
Atomization enthalpy at 298.15 K (kcal/mol): -2093.62730269
Atomization free energy at 298.15 K (kcal/mol): -1921.846086431