Molecule SMILES: OC1CCC=CC11CN1
Rotational constants A, B, C (GHz): 2.52475, 1.56416, 1.25873
Dipole moment mu (Debye): 0.8392
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1083.3032
Zero-point vibrational energy (Hartree): 0.172754
Internal energy at 0 K (Hartree): -403.135448
Internal energy at 298.15 K (Hartree): -403.127188
Enthalpy at 298.15 K (Hartree): -403.126243
Free energy at 298.15 K (Hartree): -403.168006
Heat capacity at 298.15 K (cal/mol K): 32.725
Atomization energy at 0 K (kcal/mol): -1918.0446369091
Atomization energy at 298.15 K (kcal/mol): -1930.6368600121
Atomization enthalpy at 298.15 K (kcal/mol): -1941.898136526
Atomization free energy at 298.15 K (kcal/mol): -1782.2265889491