Molecule SMILES: CC(C)(CCCO)C#N
Rotational constants A, B, C (GHz): 3.19038, 0.7046, 0.6678
Dipole moment mu (Debye): 3.5245
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1758.6112
Zero-point vibrational energy (Hartree): 0.191916
Internal energy at 0 K (Hartree): -404.368158
Internal energy at 298.15 K (Hartree): -404.357015
Enthalpy at 298.15 K (Hartree): -404.356071
Free energy at 298.15 K (Hartree): -404.404776
Heat capacity at 298.15 K (cal/mol K): 39.76
Atomization energy at 0 K (kcal/mol): -2063.7296363851
Atomization energy at 298.15 K (kcal/mol): -2076.2898565291
Atomization enthalpy at 298.15 K (kcal/mol): -2088.737752562
Atomization free energy at 298.15 K (kcal/mol): -1917.0883131931