Molecule SMILES: OC1CCC1CCC#N
Rotational constants A, B, C (GHz): 3.35774, 0.78784, 0.70005
Dipole moment mu (Debye): 5.522
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1612.6822
Zero-point vibrational energy (Hartree): 0.170675
Internal energy at 0 K (Hartree): -403.153596
Internal energy at 298.15 K (Hartree): -403.144075
Enthalpy at 298.15 K (Hartree): -403.143131
Free energy at 298.15 K (Hartree): -403.188719
Heat capacity at 298.15 K (cal/mol K): 34.596
Atomization energy at 0 K (kcal/mol): -1929.4326702411
Atomization energy at 298.15 K (kcal/mol): -1941.2336044951
Atomization enthalpy at 298.15 K (kcal/mol): -1952.495508518
Atomization free energy at 298.15 K (kcal/mol): -1795.2241828661