Molecule SMILES: CC#CCC1OCC1O
Rotational constants A, B, C (GHz): 4.14812, 0.73931, 0.65901
Dipole moment mu (Debye): 2.3146
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1722.5871
Zero-point vibrational energy (Hartree): 0.156581
Internal energy at 0 K (Hartree): -422.976498
Internal energy at 298.15 K (Hartree): -422.966096
Enthalpy at 298.15 K (Hartree): -422.965151
Free energy at 298.15 K (Hartree): -423.014754
Heat capacity at 298.15 K (cal/mol K): 35.247
Atomization energy at 0 K (kcal/mol): -1830.5730198541
Atomization energy at 298.15 K (kcal/mol): -1840.9325659351
Atomization enthalpy at 298.15 K (kcal/mol): -1851.600846444
Atomization free energy at 298.15 K (kcal/mol): -1705.068082309