Molecule SMILES: CC(CCO)C(C)C#N
Rotational constants A, B, C (GHz): 2.2079, 0.94437, 0.6956
Dipole moment mu (Debye): 4.662
Isotropic polarizability alpha (Bohr^3): 82.95
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1641.052
Zero-point vibrational energy (Hartree): 0.192127
Internal energy at 0 K (Hartree): -404.366766
Internal energy at 298.15 K (Hartree): -404.355623
Enthalpy at 298.15 K (Hartree): -404.354679
Free energy at 298.15 K (Hartree): -404.403884
Heat capacity at 298.15 K (cal/mol K): 39.346
Atomization energy at 0 K (kcal/mol): -2062.8561438571
Atomization energy at 298.15 K (kcal/mol): -2075.416364001
Atomization enthalpy at 298.15 K (kcal/mol): -2087.864260034
Atomization free energy at 298.15 K (kcal/mol): -1916.528575165