Molecule SMILES: O=C1CCCOC1C#C
Rotational constants A, B, C (GHz): 2.03389, 1.70492, 1.23252
Dipole moment mu (Debye): 3.005
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1072.7167
Zero-point vibrational energy (Hartree): 0.135508
Internal energy at 0 K (Hartree): -421.809145
Internal energy at 298.15 K (Hartree): -421.80083
Enthalpy at 298.15 K (Hartree): -421.799886
Free energy at 298.15 K (Hartree): -421.842214
Heat capacity at 298.15 K (cal/mol K): 31.33
Atomization energy at 0 K (kcal/mol): -1725.9001260911
Atomization energy at 298.15 K (kcal/mol): -1735.792177967
Atomization enthalpy at 298.15 K (kcal/mol): -1745.275093975
Atomization free energy at 298.15 K (kcal/mol): -1610.5112611351