Molecule SMILES: OC12CC1(C#C)C(=O)C2
Rotational constants A, B, C (GHz): 2.04947, 1.76858, 1.14472
Dipole moment mu (Debye): 4.0344
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1066.5577
Zero-point vibrational energy (Hartree): 0.109669
Internal energy at 0 K (Hartree): -420.578155
Internal energy at 298.15 K (Hartree): -420.569649
Enthalpy at 298.15 K (Hartree): -420.568705
Free energy at 298.15 K (Hartree): -420.611158
Heat capacity at 298.15 K (cal/mol K): 32.145
Atomization energy at 0 K (kcal/mol): -1581.2944420951
Atomization energy at 298.15 K (kcal/mol): -1589.2895342641
Atomization enthalpy at 298.15 K (kcal/mol): -1597.586458262
Atomization free energy at 298.15 K (kcal/mol): -1479.235123317