Molecule SMILES: CCC(C)C(OC)C#N
Rotational constants A, B, C (GHz): 2.23403, 1.08861, 0.77861
Dipole moment mu (Debye): 3.3338
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.2839
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1528.2655
Zero-point vibrational energy (Hartree): 0.191447
Internal energy at 0 K (Hartree): -404.360725
Internal energy at 298.15 K (Hartree): -404.34958
Enthalpy at 298.15 K (Hartree): -404.348636
Free energy at 298.15 K (Hartree): -404.397491
Heat capacity at 298.15 K (cal/mol K): 39.118
Atomization energy at 0 K (kcal/mol): -2059.0653619881
Atomization energy at 298.15 K (kcal/mol): -2071.6243271141
Atomization enthalpy at 298.15 K (kcal/mol): -2084.072223147
Atomization free energy at 298.15 K (kcal/mol): -1912.5169101281