Molecule SMILES: CC1C(OC1C#C)C#C
Rotational constants A, B, C (GHz): 3.6906, 1.04736, 0.8802
Dipole moment mu (Debye): 2.0178
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1304.2267
Zero-point vibrational energy (Hartree): 0.132596
Internal energy at 0 K (Hartree): -384.599189
Internal energy at 298.15 K (Hartree): -384.589826
Enthalpy at 298.15 K (Hartree): -384.588882
Free energy at 298.15 K (Hartree): -384.633843
Heat capacity at 298.15 K (cal/mol K): 34.337
Atomization energy at 0 K (kcal/mol): -1730.8266992501
Atomization energy at 298.15 K (kcal/mol): -1740.061749203
Atomization enthalpy at 298.15 K (kcal/mol): -1749.544665211
Atomization free energy at 298.15 K (kcal/mol): -1616.688459731