Molecule SMILES: OC1C=CCCC11CN1
Rotational constants A, B, C (GHz): 2.20894, 1.74522, 1.24782
Dipole moment mu (Debye): 1.2757
Isotropic polarizability alpha (Bohr^3): 80.0
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1079.7717
Zero-point vibrational energy (Hartree): 0.172696
Internal energy at 0 K (Hartree): -403.134352
Internal energy at 298.15 K (Hartree): -403.126057
Enthalpy at 298.15 K (Hartree): -403.125113
Free energy at 298.15 K (Hartree): -403.166986
Heat capacity at 298.15 K (cal/mol K): 32.722
Atomization energy at 0 K (kcal/mol): -1917.356887045
Atomization energy at 298.15 K (kcal/mol): -1929.9271473331
Atomization enthalpy at 298.15 K (kcal/mol): -1941.189051356
Atomization free energy at 298.15 K (kcal/mol): -1781.586529769