Molecule SMILES: CC1OC1(CC#C)C#C
Rotational constants A, B, C (GHz): 2.18349, 1.33403, 0.95559
Dipole moment mu (Debye): 2.0765
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1267.6067
Zero-point vibrational energy (Hartree): 0.131109
Internal energy at 0 K (Hartree): -384.600662
Internal energy at 298.15 K (Hartree): -384.590798
Enthalpy at 298.15 K (Hartree): -384.589853
Free energy at 298.15 K (Hartree): -384.635608
Heat capacity at 298.15 K (cal/mol K): 35.937
Atomization energy at 0 K (kcal/mol): -1731.751020007
Atomization energy at 298.15 K (kcal/mol): -1740.671687951
Atomization enthalpy at 298.15 K (kcal/mol): -1750.15397645
Atomization free energy at 298.15 K (kcal/mol): -1617.796013116