Molecule SMILES: OCC(CC#N)C1CC1
Rotational constants A, B, C (GHz): 2.78389, 0.99756, 0.78656
Dipole moment mu (Debye): 4.5159
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1454.9455
Zero-point vibrational energy (Hartree): 0.170308
Internal energy at 0 K (Hartree): -403.147498
Internal energy at 298.15 K (Hartree): -403.137787
Enthalpy at 298.15 K (Hartree): -403.136843
Free energy at 298.15 K (Hartree): -403.182675
Heat capacity at 298.15 K (cal/mol K): 35.326
Atomization energy at 0 K (kcal/mol): -1925.606120359
Atomization energy at 298.15 K (kcal/mol): -1937.287827903
Atomization enthalpy at 298.15 K (kcal/mol): -1948.549731926
Atomization free energy at 298.15 K (kcal/mol): -1791.4315184701