Molecule SMILES: OCC12CC1C(C2)C#C
Rotational constants A, B, C (GHz): 2.45878, 1.30532, 1.00836
Dipole moment mu (Debye): 1.4811
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1227.4248
Zero-point vibrational energy (Hartree): 0.158132
Internal energy at 0 K (Hartree): -385.822361
Internal energy at 298.15 K (Hartree): -385.813469
Enthalpy at 298.15 K (Hartree): -385.812524
Free energy at 298.15 K (Hartree): -385.856059
Heat capacity at 298.15 K (cal/mol K): 34.149
Atomization energy at 0 K (kcal/mol): -1870.5265178841
Atomization energy at 298.15 K (kcal/mol): -1881.8342300641
Atomization enthalpy at 298.15 K (kcal/mol): -1892.502510573
Atomization free energy at 298.15 K (kcal/mol): -1742.417417989