Molecule SMILES: CCOCCOCC#C
Rotational constants A, B, C (GHz): 4.51425, 0.6305, 0.57658
Dipole moment mu (Debye): 1.1029
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1941.5643
Zero-point vibrational energy (Hartree): 0.178776
Internal energy at 0 K (Hartree): -424.168749
Internal energy at 298.15 K (Hartree): -424.157769
Enthalpy at 298.15 K (Hartree): -424.156825
Free energy at 298.15 K (Hartree): -424.206753
Heat capacity at 298.15 K (cal/mol K): 37.944
Atomization energy at 0 K (kcal/mol): -1950.869632699
Atomization energy at 298.15 K (kcal/mol): -1962.6435840661
Atomization enthalpy at 298.15 K (kcal/mol): -1974.498484094
Atomization free energy at 298.15 K (kcal/mol): -1811.835601114