Molecule SMILES: OC12CC(C1)(C#C)C2=O
Rotational constants A, B, C (GHz): 3.31594, 1.2847, 1.08036
Dipole moment mu (Debye): 1.5519
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1101.6916
Zero-point vibrational energy (Hartree): 0.110176
Internal energy at 0 K (Hartree): -420.558703
Internal energy at 298.15 K (Hartree): -420.550205
Enthalpy at 298.15 K (Hartree): -420.549261
Free energy at 298.15 K (Hartree): -420.592014
Heat capacity at 298.15 K (cal/mol K): 31.546
Atomization energy at 0 K (kcal/mol): -1569.0881370271
Atomization energy at 298.15 K (kcal/mol): -1577.088249268
Atomization enthalpy at 298.15 K (kcal/mol): -1585.385173266
Atomization free energy at 298.15 K (kcal/mol): -1467.222091021