Molecule SMILES: CC(CCCO)CC#C
Rotational constants A, B, C (GHz): 5.43042, 0.522, 0.49935
Dipole moment mu (Debye): 1.6951
Isotropic polarizability alpha (Bohr^3): 88.99
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 2197.7506
Zero-point vibrational energy (Hartree): 0.202489
Internal energy at 0 K (Hartree): -388.259999
Internal energy at 298.15 K (Hartree): -388.248536
Enthalpy at 298.15 K (Hartree): -388.247592
Free energy at 298.15 K (Hartree): -388.297472
Heat capacity at 298.15 K (cal/mol K): 40.843
Atomization energy at 0 K (kcal/mol): -2144.463061798
Atomization energy at 298.15 K (kcal/mol): -2157.7116593151
Atomization enthalpy at 298.15 K (kcal/mol): -2170.752551353
Atomization free energy at 298.15 K (kcal/mol): -1991.9808848341