Molecule SMILES: COC1CCCC1C#N
Rotational constants A, B, C (GHz): 2.14168, 1.44876, 1.05022
Dipole moment mu (Debye): 4.8482
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1225.8094
Zero-point vibrational energy (Hartree): 0.171685
Internal energy at 0 K (Hartree): -403.168789
Internal energy at 298.15 K (Hartree): -403.159502
Enthalpy at 298.15 K (Hartree): -403.158557
Free energy at 298.15 K (Hartree): -403.203634
Heat capacity at 298.15 K (cal/mol K): 33.289
Atomization energy at 0 K (kcal/mol): -1938.9664144781
Atomization energy at 298.15 K (kcal/mol): -1950.9141858381
Atomization enthalpy at 298.15 K (kcal/mol): -1962.175462352
Atomization free energy at 298.15 K (kcal/mol): -1804.5834796011