Molecule SMILES: OCC12CCC1C2C#C
Rotational constants A, B, C (GHz): 2.31574, 1.36626, 1.08219
Dipole moment mu (Debye): 1.2551
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1191.7866
Zero-point vibrational energy (Hartree): 0.15823
Internal energy at 0 K (Hartree): -385.822961
Internal energy at 298.15 K (Hartree): -385.813987
Enthalpy at 298.15 K (Hartree): -385.813043
Free energy at 298.15 K (Hartree): -385.856632
Heat capacity at 298.15 K (cal/mol K): 34.19
Atomization energy at 0 K (kcal/mol): -1870.9030232841
Atomization energy at 298.15 K (kcal/mol): -1882.159279726
Atomization enthalpy at 298.15 K (kcal/mol): -1892.828187744
Atomization free energy at 298.15 K (kcal/mol): -1742.7769806461