Molecule SMILES: OCC1=CC(CC1)C#C
Rotational constants A, B, C (GHz): 3.09184, 0.97667, 0.78113
Dipole moment mu (Debye): 2.3326
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1457.8598
Zero-point vibrational energy (Hartree): 0.158111
Internal energy at 0 K (Hartree): -385.863798
Internal energy at 298.15 K (Hartree): -385.854435
Enthalpy at 298.15 K (Hartree): -385.853491
Free energy at 298.15 K (Hartree): -385.89828
Heat capacity at 298.15 K (cal/mol K): 34.553
Atomization energy at 0 K (kcal/mol): -1896.528608317
Atomization energy at 298.15 K (kcal/mol): -1907.5407637581
Atomization enthalpy at 298.15 K (kcal/mol): -1918.209671776
Atomization free energy at 298.15 K (kcal/mol): -1768.9114754781