Molecule SMILES: CCC(C)C1OC1C#N
Rotational constants A, B, C (GHz): 2.59665, 0.96542, 0.88173
Dipole moment mu (Debye): 3.6752
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2945
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1438.1214
Zero-point vibrational energy (Hartree): 0.168912
Internal energy at 0 K (Hartree): -403.147413
Internal energy at 298.15 K (Hartree): -403.13739
Enthalpy at 298.15 K (Hartree): -403.136446
Free energy at 298.15 K (Hartree): -403.183039
Heat capacity at 298.15 K (cal/mol K): 35.802
Atomization energy at 0 K (kcal/mol): -1925.552782094
Atomization energy at 298.15 K (kcal/mol): -1937.03870683
Atomization enthalpy at 298.15 K (kcal/mol): -1948.300610853
Atomization free energy at 298.15 K (kcal/mol): -1791.6599317461