Molecule SMILES: CC1CCC1OCC#N
Rotational constants A, B, C (GHz): 3.11891, 1.01747, 0.87063
Dipole moment mu (Debye): 3.2122
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1379.7897
Zero-point vibrational energy (Hartree): 0.170153
Internal energy at 0 K (Hartree): -403.142044
Internal energy at 298.15 K (Hartree): -403.132594
Enthalpy at 298.15 K (Hartree): -403.13165
Free energy at 298.15 K (Hartree): -403.177287
Heat capacity at 298.15 K (cal/mol K): 34.181
Atomization energy at 0 K (kcal/mol): -1922.1836862731
Atomization energy at 298.15 K (kcal/mol): -1934.0291736661
Atomization enthalpy at 298.15 K (kcal/mol): -1945.291077689
Atomization free energy at 298.15 K (kcal/mol): -1788.050499978