Molecule SMILES: CC12CC1C(O2)C#C
Rotational constants A, B, C (GHz): 4.25131, 1.54532, 1.3697
Dipole moment mu (Debye): 1.7281
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 943.8038
Zero-point vibrational energy (Hartree): 0.128441
Internal energy at 0 K (Hartree): -346.528377
Internal energy at 298.15 K (Hartree): -346.520683
Enthalpy at 298.15 K (Hartree): -346.519739
Free energy at 298.15 K (Hartree): -346.560109
Heat capacity at 298.15 K (cal/mol K): 29.372
Atomization energy at 0 K (kcal/mol): -1590.23958289
Atomization energy at 298.15 K (kcal/mol): -1599.6327651111
Atomization enthalpy at 298.15 K (kcal/mol): -1608.523312623
Atomization free energy at 298.15 K (kcal/mol): -1483.3948804781