Molecule SMILES: C#CCC1(CCC1)O
Rotational constants A, B, C (GHz): 3.93688, 1.40903, 1.30879
Dipole moment mu (Debye): 1.1134
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1008.2429
Zero-point vibrational energy (Hartree): 0.152145
Internal energy at 0 K (Hartree): -347.763597
Internal energy at 298.15 K (Hartree): -347.755256
Enthalpy at 298.15 K (Hartree): -347.754312
Free energy at 298.15 K (Hartree): -347.796106
Heat capacity at 298.15 K (cal/mol K): 32.006
Atomization energy at 0 K (kcal/mol): -1737.499629956
Atomization energy at 298.15 K (kcal/mol): -1748.263919342
Atomization enthalpy at 298.15 K (kcal/mol): -1758.340458864
Atomization free energy at 298.15 K (kcal/mol): -1617.7715402651