Molecule SMILES: CCC(C)CC(O)C#N
Rotational constants A, B, C (GHz): 2.95466, 0.74998, 0.70795
Dipole moment mu (Debye): 3.5983
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2999
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1712.8363
Zero-point vibrational energy (Hartree): 0.191896
Internal energy at 0 K (Hartree): -404.367893
Internal energy at 298.15 K (Hartree): -404.356828
Enthalpy at 298.15 K (Hartree): -404.355884
Free energy at 298.15 K (Hartree): -404.405046
Heat capacity at 298.15 K (cal/mol K): 39.373
Atomization energy at 0 K (kcal/mol): -2063.5633465
Atomization energy at 298.15 K (kcal/mol): -2076.1725123461
Atomization enthalpy at 298.15 K (kcal/mol): -2088.620408379
Atomization free energy at 298.15 K (kcal/mol): -1917.2577406231