Molecule SMILES: C#CC1C2CC1C2=O
Rotational constants A, B, C (GHz): 6.38132, 1.39121, 1.33101
Dipole moment mu (Debye): 2.5375
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 907.0543
Zero-point vibrational energy (Hartree): 0.106664
Internal energy at 0 K (Hartree): -345.33087
Internal energy at 298.15 K (Hartree): -345.324122
Enthalpy at 298.15 K (Hartree): -345.323178
Free energy at 298.15 K (Hartree): -345.361662
Heat capacity at 298.15 K (cal/mol K): 26.032
Atomization energy at 0 K (kcal/mol): -1466.6447827411
Atomization energy at 298.15 K (kcal/mol): -1474.8544829881
Atomization enthalpy at 298.15 K (kcal/mol): -1482.55903849
Atomization free energy at 298.15 K (kcal/mol): -1372.5811836411