Molecule SMILES: C#CCCOCC1CC1
Rotational constants A, B, C (GHz): 8.13173, 0.50704, 0.49562
Dipole moment mu (Debye): 1.0403
Isotropic polarizability alpha (Bohr^3): 86.67
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 2213.8766
Zero-point vibrational energy (Hartree): 0.18015
Internal energy at 0 K (Hartree): -387.033512
Internal energy at 298.15 K (Hartree): -387.02325
Enthalpy at 298.15 K (Hartree): -387.022306
Free energy at 298.15 K (Hartree): -387.070203
Heat capacity at 298.15 K (cal/mol K): 36.515
Atomization energy at 0 K (kcal/mol): -2002.683050829
Atomization energy at 298.15 K (kcal/mol): -2014.9081811671
Atomization enthalpy at 298.15 K (kcal/mol): -2026.763081195
Atomization free energy at 298.15 K (kcal/mol): -1863.081123599