Molecule SMILES: CC#CC12CC(O1)C2=O
Rotational constants A, B, C (GHz): 3.42478, 0.98947, 0.86787
Dipole moment mu (Debye): 2.9141
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1356.4933
Zero-point vibrational energy (Hartree): 0.109902
Internal energy at 0 K (Hartree): -420.543734
Internal energy at 298.15 K (Hartree): -420.535067
Enthalpy at 298.15 K (Hartree): -420.534123
Free energy at 298.15 K (Hartree): -420.579655
Heat capacity at 298.15 K (cal/mol K): 30.451
Atomization energy at 0 K (kcal/mol): -1559.694954806
Atomization energy at 298.15 K (kcal/mol): -1567.5890180261
Atomization enthalpy at 298.15 K (kcal/mol): -1575.8859420241
Atomization free energy at 298.15 K (kcal/mol): -1459.4667072901