Molecule SMILES: CCCC(C)OCC#C
Rotational constants A, B, C (GHz): 2.13687, 0.82266, 0.62405
Dipole moment mu (Debye): 1.2563
Isotropic polarizability alpha (Bohr^3): 89.47
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1858.2243
Zero-point vibrational energy (Hartree): 0.201552
Internal energy at 0 K (Hartree): -388.255275
Internal energy at 298.15 K (Hartree): -388.243777
Enthalpy at 298.15 K (Hartree): -388.242833
Free energy at 298.15 K (Hartree): -388.293313
Heat capacity at 298.15 K (cal/mol K): 40.642
Atomization energy at 0 K (kcal/mol): -2141.498709282
Atomization energy at 298.15 K (kcal/mol): -2154.7253439841
Atomization enthalpy at 298.15 K (kcal/mol): -2167.766236022
Atomization free energy at 298.15 K (kcal/mol): -1989.3710749031