Molecule SMILES: CCC(C)COCC#N
Rotational constants A, B, C (GHz): 5.2388, 0.56301, 0.53371
Dipole moment mu (Debye): 4.5619
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.2813
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 2087.1706
Zero-point vibrational energy (Hartree): 0.191593
Internal energy at 0 K (Hartree): -404.35777
Internal energy at 298.15 K (Hartree): -404.346677
Enthalpy at 298.15 K (Hartree): -404.345733
Free energy at 298.15 K (Hartree): -404.395325
Heat capacity at 298.15 K (cal/mol K): 38.341
Atomization energy at 0 K (kcal/mol): -2057.2110728931
Atomization energy at 298.15 K (kcal/mol): -2069.8026684871
Atomization enthalpy at 298.15 K (kcal/mol): -2082.25056452
Atomization free energy at 298.15 K (kcal/mol): -1911.1577256341