Molecule SMILES: CCCC(C)C#CCO
Rotational constants A, B, C (GHz): 3.56628, 0.53616, 0.4924
Dipole moment mu (Debye): 1.2181
Isotropic polarizability alpha (Bohr^3): 92.91
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 2311.5963
Zero-point vibrational energy (Hartree): 0.202778
Internal energy at 0 K (Hartree): -388.264315
Internal energy at 298.15 K (Hartree): -388.252453
Enthalpy at 298.15 K (Hartree): -388.251508
Free energy at 298.15 K (Hartree): -388.304252
Heat capacity at 298.15 K (cal/mol K): 40.819
Atomization energy at 0 K (kcal/mol): -2147.1713906421
Atomization energy at 298.15 K (kcal/mol): -2160.1696120681
Atomization enthalpy at 298.15 K (kcal/mol): -2173.209876597
Atomization free energy at 298.15 K (kcal/mol): -1996.2353958541