Molecule SMILES: CC1C2C3OC3(C#C)C12
Rotational constants A, B, C (GHz): 2.55541, 1.66224, 1.20282
Dipole moment mu (Debye): 2.1928
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1052.3958
Zero-point vibrational energy (Hartree): 0.134237
Internal energy at 0 K (Hartree): -384.596588
Internal energy at 298.15 K (Hartree): -384.588548
Enthalpy at 298.15 K (Hartree): -384.587604
Free energy at 298.15 K (Hartree): -384.628895
Heat capacity at 298.15 K (cal/mol K): 31.491
Atomization energy at 0 K (kcal/mol): -1729.194548341
Atomization energy at 298.15 K (kcal/mol): -1739.2597927011
Atomization enthalpy at 298.15 K (kcal/mol): -1748.742708709
Atomization free energy at 298.15 K (kcal/mol): -1613.583545199