Molecule SMILES: CCC(C#N)C1COC1
Rotational constants A, B, C (GHz): 2.51007, 1.09482, 0.81495
Dipole moment mu (Debye): 3.3619
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1424.4657
Zero-point vibrational energy (Hartree): 0.170411
Internal energy at 0 K (Hartree): -403.145375
Internal energy at 298.15 K (Hartree): -403.135663
Enthalpy at 298.15 K (Hartree): -403.134719
Free energy at 298.15 K (Hartree): -403.181386
Heat capacity at 298.15 K (cal/mol K): 33.979
Atomization energy at 0 K (kcal/mol): -1924.273918752
Atomization energy at 298.15 K (kcal/mol): -1935.9549987871
Atomization enthalpy at 298.15 K (kcal/mol): -1947.21690281
Atomization free energy at 298.15 K (kcal/mol): -1790.622659369