Molecule SMILES: CC1CCOC1CC#N
Rotational constants A, B, C (GHz): 2.68771, 1.17157, 0.89521
Dipole moment mu (Debye): 5.7443
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1323.4444
Zero-point vibrational energy (Hartree): 0.171738
Internal energy at 0 K (Hartree): -403.175697
Internal energy at 298.15 K (Hartree): -403.166623
Enthalpy at 298.15 K (Hartree): -403.165679
Free energy at 298.15 K (Hartree): -403.210153
Heat capacity at 298.15 K (cal/mol K): 33.263
Atomization energy at 0 K (kcal/mol): -1943.3012466501
Atomization energy at 298.15 K (kcal/mol): -1955.3826774271
Atomization enthalpy at 298.15 K (kcal/mol): -1966.64458145
Atomization free energy at 298.15 K (kcal/mol): -1808.674210772