Molecule SMILES: CC1C(C)C1OCC#C
Rotational constants A, B, C (GHz): 2.81571, 1.10877, 0.92159
Dipole moment mu (Debye): 0.8948
Isotropic polarizability alpha (Bohr^3): 84.09
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1352.399
Zero-point vibrational energy (Hartree): 0.179294
Internal energy at 0 K (Hartree): -387.029386
Internal energy at 298.15 K (Hartree): -387.018944
Enthalpy at 298.15 K (Hartree): -387.018
Free energy at 298.15 K (Hartree): -387.065185
Heat capacity at 298.15 K (cal/mol K): 37.856
Atomization energy at 0 K (kcal/mol): -2000.093948695
Atomization energy at 298.15 K (kcal/mol): -2012.206127413
Atomization enthalpy at 298.15 K (kcal/mol): -2024.061027441
Atomization free energy at 298.15 K (kcal/mol): -1859.932283437