Molecule SMILES: OC1CC=CCC11CN1
Rotational constants A, B, C (GHz): 2.39643, 1.60915, 1.34073
Dipole moment mu (Debye): 0.8875
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1058.4711
Zero-point vibrational energy (Hartree): 0.172744
Internal energy at 0 K (Hartree): -403.134575
Internal energy at 298.15 K (Hartree): -403.126409
Enthalpy at 298.15 K (Hartree): -403.125465
Free energy at 298.15 K (Hartree): -403.166931
Heat capacity at 298.15 K (cal/mol K): 32.572
Atomization energy at 0 K (kcal/mol): -1917.4968215521
Atomization energy at 298.15 K (kcal/mol): -1930.1480305011
Atomization enthalpy at 298.15 K (kcal/mol): -1941.409934524
Atomization free energy at 298.15 K (kcal/mol): -1781.5520167741