Molecule SMILES: CC#CC12CC1C(=O)O2
Rotational constants A, B, C (GHz): 4.49157, 0.86826, 0.7939
Dipole moment mu (Debye): 4.8518
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1438.2245
Zero-point vibrational energy (Hartree): 0.110739
Internal energy at 0 K (Hartree): -420.6004
Internal energy at 298.15 K (Hartree): -420.591871
Enthalpy at 298.15 K (Hartree): -420.590927
Free energy at 298.15 K (Hartree): -420.635199
Heat capacity at 298.15 K (cal/mol K): 30.246
Atomization energy at 0 K (kcal/mol): -1595.2533798001
Atomization energy at 298.15 K (kcal/mol): -1603.2340392621
Atomization enthalpy at 298.15 K (kcal/mol): -1611.5309632601
Atomization free energy at 298.15 K (kcal/mol): -1494.3210671861