Molecule SMILES: CCCCOC(C)C#C
Rotational constants A, B, C (GHz): 4.22387, 0.55944, 0.51344
Dipole moment mu (Debye): 1.3105
Isotropic polarizability alpha (Bohr^3): 90.16
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 2216.0427
Zero-point vibrational energy (Hartree): 0.201707
Internal energy at 0 K (Hartree): -388.25486
Internal energy at 298.15 K (Hartree): -388.243292
Enthalpy at 298.15 K (Hartree): -388.242348
Free energy at 298.15 K (Hartree): -388.293451
Heat capacity at 298.15 K (cal/mol K): 40.584
Atomization energy at 0 K (kcal/mol): -2141.2382930471
Atomization energy at 298.15 K (kcal/mol): -2154.4210021191
Atomization enthalpy at 298.15 K (kcal/mol): -2167.461894157
Atomization free energy at 298.15 K (kcal/mol): -1989.457671145