Molecule SMILES: OC1CCCC=CC1
Rotational constants A, B, C (GHz): 3.15585, 1.75522, 1.21504
Dipole moment mu (Debye): 1.1329
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1019.8127
Zero-point vibrational energy (Hartree): 0.178942
Internal energy at 0 K (Hartree): -349.017545
Internal energy at 298.15 K (Hartree): -349.00966
Enthalpy at 298.15 K (Hartree): -349.008716
Free energy at 298.15 K (Hartree): -349.049531
Heat capacity at 298.15 K (cal/mol K): 30.805
Atomization energy at 0 K (kcal/mol): -1896.511665574
Atomization energy at 298.15 K (kcal/mol): -1909.3392045521
Atomization enthalpy at 298.15 K (kcal/mol): -1920.601736084
Atomization free energy at 298.15 K (kcal/mol): -1763.0844269041