Molecule SMILES: CCCOCC#C
Rotational constants A, B, C (GHz): 14.13723, 0.89944, 0.86383
Dipole moment mu (Debye): 1.2481
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1321.3065
Zero-point vibrational energy (Hartree): 0.145435
Internal energy at 0 K (Hartree): -309.674485
Internal energy at 298.15 K (Hartree): -309.665707
Enthalpy at 298.15 K (Hartree): -309.664763
Free energy at 298.15 K (Hartree): -309.708151
Heat capacity at 298.15 K (cal/mol K): 30.04
Atomization energy at 0 K (kcal/mol): -1585.429098896
Atomization energy at 298.15 K (kcal/mol): -1595.029986596
Atomization enthalpy at 298.15 K (kcal/mol): -1604.514157622
Atomization free energy at 298.15 K (kcal/mol): -1475.554155523