Molecule SMILES: CC(C)CC(O)CC#N
Rotational constants A, B, C (GHz): 3.99471, 0.67004, 0.65414
Dipole moment mu (Debye): 4.9904
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.2849
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1802.9552
Zero-point vibrational energy (Hartree): 0.191821
Internal energy at 0 K (Hartree): -404.37372
Internal energy at 298.15 K (Hartree): -404.362762
Enthalpy at 298.15 K (Hartree): -404.361818
Free energy at 298.15 K (Hartree): -404.410448
Heat capacity at 298.15 K (cal/mol K): 39.32
Atomization energy at 0 K (kcal/mol): -2067.2198414431
Atomization energy at 298.15 K (kcal/mol): -2079.896150752
Atomization enthalpy at 298.15 K (kcal/mol): -2092.344046785
Atomization free energy at 298.15 K (kcal/mol): -1920.647544241