Molecule SMILES: CCC1CCC(O1)C#N
Rotational constants A, B, C (GHz): 2.64875, 1.1268, 0.88412
Dipole moment mu (Debye): 4.2235
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1366.937
Zero-point vibrational energy (Hartree): 0.171456
Internal energy at 0 K (Hartree): -403.178251
Internal energy at 298.15 K (Hartree): -403.168992
Enthalpy at 298.15 K (Hartree): -403.168048
Free energy at 298.15 K (Hartree): -403.213648
Heat capacity at 298.15 K (cal/mol K): 33.413
Atomization energy at 0 K (kcal/mol): -1944.9039046361
Atomization energy at 298.15 K (kcal/mol): -1956.8692462481
Atomization enthalpy at 298.15 K (kcal/mol): -1968.131150271
Atomization free energy at 298.15 K (kcal/mol): -1810.8673547271