Molecule SMILES: CCC(C)C(OC)C#C
Rotational constants A, B, C (GHz): 1.87579, 1.14476, 0.8739
Dipole moment mu (Debye): 1.3294
Isotropic polarizability alpha (Bohr^3): 88.21
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1493.2431
Zero-point vibrational energy (Hartree): 0.201623
Internal energy at 0 K (Hartree): -388.249656
Internal energy at 298.15 K (Hartree): -388.238136
Enthalpy at 298.15 K (Hartree): -388.237192
Free energy at 298.15 K (Hartree): -388.286695
Heat capacity at 298.15 K (cal/mol K): 41.127
Atomization energy at 0 K (kcal/mol): -2137.9727362111
Atomization energy at 298.15 K (kcal/mol): -2151.1855657151
Atomization enthalpy at 298.15 K (kcal/mol): -2164.226457753
Atomization free energy at 298.15 K (kcal/mol): -1985.2182203411