Molecule SMILES: OCC#CCCC1CO1
Rotational constants A, B, C (GHz): 7.33059, 0.45042, 0.44569
Dipole moment mu (Debye): 1.31
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 2402.0295
Zero-point vibrational energy (Hartree): 0.15714
Internal energy at 0 K (Hartree): -422.966547
Internal energy at 298.15 K (Hartree): -422.956254
Enthalpy at 298.15 K (Hartree): -422.95531
Free energy at 298.15 K (Hartree): -423.004577
Heat capacity at 298.15 K (cal/mol K): 35.081
Atomization energy at 0 K (kcal/mol): -1824.3286777951
Atomization energy at 298.15 K (kcal/mol): -1834.7566223571
Atomization enthalpy at 298.15 K (kcal/mol): -1845.425530375
Atomization free energy at 298.15 K (kcal/mol): -1698.681923216