Molecule SMILES: OCC1=CC(OC1)C#C
Rotational constants A, B, C (GHz): 3.16311, 1.01712, 0.84225
Dipole moment mu (Debye): 2.8786
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1361.2902
Zero-point vibrational energy (Hartree): 0.133815
Internal energy at 0 K (Hartree): -421.778701
Internal energy at 298.15 K (Hartree): -421.769486
Enthalpy at 298.15 K (Hartree): -421.768542
Free energy at 298.15 K (Hartree): -421.813436
Heat capacity at 298.15 K (cal/mol K): 32.971
Atomization energy at 0 K (kcal/mol): -1706.7962420951
Atomization energy at 298.15 K (kcal/mol): -1716.1235358711
Atomization enthalpy at 298.15 K (kcal/mol): -1725.606451879
Atomization free energy at 298.15 K (kcal/mol): -1592.4528071331