Molecule SMILES: CC1CC2(COC12)C#C
Rotational constants A, B, C (GHz): 3.18152, 1.28824, 1.0775
Dipole moment mu (Debye): 1.2212
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1173.9565
Zero-point vibrational energy (Hartree): 0.158116
Internal energy at 0 K (Hartree): -385.826674
Internal energy at 298.15 K (Hartree): -385.818043
Enthalpy at 298.15 K (Hartree): -385.817099
Free energy at 298.15 K (Hartree): -385.859848
Heat capacity at 298.15 K (cal/mol K): 33.176
Atomization energy at 0 K (kcal/mol): -1873.2329642011
Atomization energy at 298.15 K (kcal/mol): -1884.7044562301
Atomization enthalpy at 298.15 K (kcal/mol): -1895.373364248
Atomization free energy at 298.15 K (kcal/mol): -1744.7950495901