Molecule SMILES: C1CC1CCOCC#N
Rotational constants A, B, C (GHz): 7.67389, 0.4998, 0.48965
Dipole moment mu (Debye): 4.706
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2809
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 2199.4355
Zero-point vibrational energy (Hartree): 0.169644
Internal energy at 0 K (Hartree): -403.133472
Internal energy at 298.15 K (Hartree): -403.123545
Enthalpy at 298.15 K (Hartree): -403.122601
Free energy at 298.15 K (Hartree): -403.170075
Heat capacity at 298.15 K (cal/mol K): 34.502
Atomization energy at 0 K (kcal/mol): -1916.804679125
Atomization energy at 298.15 K (kcal/mol): -1928.350844725
Atomization enthalpy at 298.15 K (kcal/mol): -1939.612748748
Atomization free energy at 298.15 K (kcal/mol): -1783.52490507