Molecule SMILES: COC1CCC=C1C#N
Rotational constants A, B, C (GHz): 2.06394, 1.6139, 0.99638
Dipole moment mu (Debye): 3.6882
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1199.7345
Zero-point vibrational energy (Hartree): 0.14793
Internal energy at 0 K (Hartree): -401.970801
Internal energy at 298.15 K (Hartree): -401.961947
Enthalpy at 298.15 K (Hartree): -401.961003
Free energy at 298.15 K (Hartree): -402.00497
Heat capacity at 298.15 K (cal/mol K): 31.807
Atomization energy at 0 K (kcal/mol): -1815.0697825001
Atomization energy at 298.15 K (kcal/mol): -1825.5121597691
Atomization enthalpy at 298.15 K (kcal/mol): -1835.588071782
Atomization free energy at 298.15 K (kcal/mol): -1693.633613311