Molecule SMILES: OCCC(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.28556, 0.96814, 0.71603
Dipole moment mu (Debye): 3.1146
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1577.7154
Zero-point vibrational energy (Hartree): 0.169982
Internal energy at 0 K (Hartree): -403.145227
Internal energy at 298.15 K (Hartree): -403.135189
Enthalpy at 298.15 K (Hartree): -403.134245
Free energy at 298.15 K (Hartree): -403.181122
Heat capacity at 298.15 K (cal/mol K): 35.623
Atomization energy at 0 K (kcal/mol): -1924.18104742
Atomization energy at 298.15 K (kcal/mol): -1935.6575595211
Atomization enthalpy at 298.15 K (kcal/mol): -1946.919463544
Atomization free energy at 298.15 K (kcal/mol): -1790.456996993