Molecule SMILES: CC#CC12CC1C(O)C2
Rotational constants A, B, C (GHz): 5.39191, 0.76559, 0.72579
Dipole moment mu (Debye): 1.3884
Isotropic polarizability alpha (Bohr^3): 87.98
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0446
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1605.0118
Zero-point vibrational energy (Hartree): 0.157805
Internal energy at 0 K (Hartree): -385.838987
Internal energy at 298.15 K (Hartree): -385.829464
Enthalpy at 298.15 K (Hartree): -385.82852
Free energy at 298.15 K (Hartree): -385.875004
Heat capacity at 298.15 K (cal/mol K): 34.528
Atomization energy at 0 K (kcal/mol): -1880.959482518
Atomization energy at 298.15 K (kcal/mol): -1891.8712365191
Atomization enthalpy at 298.15 K (kcal/mol): -1902.540144537
Atomization free energy at 298.15 K (kcal/mol): -1754.3055759941