Molecule SMILES: CC1C2CC1(O2)C#C
Rotational constants A, B, C (GHz): 3.2152, 1.89327, 1.47939
Dipole moment mu (Debye): 2.0872
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 894.2004
Zero-point vibrational energy (Hartree): 0.128867
Internal energy at 0 K (Hartree): -346.500143
Internal energy at 298.15 K (Hartree): -346.492688
Enthalpy at 298.15 K (Hartree): -346.491743
Free energy at 298.15 K (Hartree): -346.531573
Heat capacity at 298.15 K (cal/mol K): 28.879
Atomization energy at 0 K (kcal/mol): -1572.522493784
Atomization energy at 298.15 K (kcal/mol): -1582.0656506561
Atomization enthalpy at 298.15 K (kcal/mol): -1590.955570659
Atomization free energy at 298.15 K (kcal/mol): -1465.488283654