Molecule SMILES: CCCCC(O)CC#C
Rotational constants A, B, C (GHz): 5.91773, 0.53013, 0.50774
Dipole moment mu (Debye): 1.725
Isotropic polarizability alpha (Bohr^3): 89.34
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 2219.4789
Zero-point vibrational energy (Hartree): 0.20223
Internal energy at 0 K (Hartree): -388.265107
Internal energy at 298.15 K (Hartree): -388.253651
Enthalpy at 298.15 K (Hartree): -388.252707
Free energy at 298.15 K (Hartree): -388.302558
Heat capacity at 298.15 K (cal/mol K): 40.959
Atomization energy at 0 K (kcal/mol): -2147.6683777701
Atomization energy at 298.15 K (kcal/mol): -2160.9213678501
Atomization enthalpy at 298.15 K (kcal/mol): -2173.962259888
Atomization free energy at 298.15 K (kcal/mol): -1995.172395608