Molecule SMILES: OCC12CC(C1)(C2)C#C
Rotational constants A, B, C (GHz): 4.97206, 0.91682, 0.88909
Dipole moment mu (Debye): 1.9632
Isotropic polarizability alpha (Bohr^3): 84.62
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1347.2161
Zero-point vibrational energy (Hartree): 0.158244
Internal energy at 0 K (Hartree): -385.804334
Internal energy at 298.15 K (Hartree): -385.795545
Enthalpy at 298.15 K (Hartree): -385.794601
Free energy at 298.15 K (Hartree): -385.837716
Heat capacity at 298.15 K (cal/mol K): 33.879
Atomization energy at 0 K (kcal/mol): -1859.214413141
Atomization energy at 298.15 K (kcal/mol): -1870.5867587481
Atomization enthalpy at 298.15 K (kcal/mol): -1881.255666766
Atomization free energy at 298.15 K (kcal/mol): -1730.9070204021