Molecule SMILES: C#CC1=CCCC2OC12
Rotational constants A, B, C (GHz): 3.14217, 1.35544, 1.00881
Dipole moment mu (Debye): 2.2678
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1161.2806
Zero-point vibrational energy (Hartree): 0.136144
Internal energy at 0 K (Hartree): -384.652913
Internal energy at 298.15 K (Hartree): -384.645011
Enthalpy at 298.15 K (Hartree): -384.644066
Free energy at 298.15 K (Hartree): -384.685411
Heat capacity at 298.15 K (cal/mol K): 30.551
Atomization energy at 0 K (kcal/mol): -1764.5389927661
Atomization energy at 298.15 K (kcal/mol): -1774.6908333681
Atomization enthalpy at 298.15 K (kcal/mol): -1784.173121867
Atomization free energy at 298.15 K (kcal/mol): -1649.0478438431