Molecule SMILES: CCCOCCC#C
Rotational constants A, B, C (GHz): 12.58178, 0.59135, 0.5749
Dipole moment mu (Debye): 1.0616
Isotropic polarizability alpha (Bohr^3): 79.0
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1933.944
Zero-point vibrational energy (Hartree): 0.174069
Internal energy at 0 K (Hartree): -348.969622
Internal energy at 298.15 K (Hartree): -348.959488
Enthalpy at 298.15 K (Hartree): -348.958544
Free energy at 298.15 K (Hartree): -349.005543
Heat capacity at 298.15 K (cal/mol K): 34.918
Atomization energy at 0 K (kcal/mol): -1866.4395517671
Atomization energy at 298.15 K (kcal/mol): -1877.8558230041
Atomization enthalpy at 298.15 K (kcal/mol): -1889.118354536
Atomization free energy at 298.15 K (kcal/mol): -1735.481561012