Molecule SMILES: CCCCC(CO)C#C
Rotational constants A, B, C (GHz): 2.99758, 0.661, 0.56038
Dipole moment mu (Debye): 1.6044
Isotropic polarizability alpha (Bohr^3): 89.09
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 2020.0461
Zero-point vibrational energy (Hartree): 0.203061
Internal energy at 0 K (Hartree): -388.2624
Internal energy at 298.15 K (Hartree): -388.251082
Enthalpy at 298.15 K (Hartree): -388.250137
Free energy at 298.15 K (Hartree): -388.299732
Heat capacity at 298.15 K (cal/mol K): 40.524
Atomization energy at 0 K (kcal/mol): -2145.9697109071
Atomization energy at 298.15 K (kcal/mol): -2159.3092972291
Atomization enthalpy at 298.15 K (kcal/mol): -2172.349561758
Atomization free energy at 298.15 K (kcal/mol): -1993.3990551741