Molecule SMILES: CC12CC(C1)(C#C)C2=O
Rotational constants A, B, C (GHz): 3.28384, 1.26542, 1.06836
Dipole moment mu (Debye): 2.9339
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1158.8978
Zero-point vibrational energy (Hartree): 0.134066
Internal energy at 0 K (Hartree): -384.63471
Internal energy at 298.15 K (Hartree): -384.626144
Enthalpy at 298.15 K (Hartree): -384.6252
Free energy at 298.15 K (Hartree): -384.667608
Heat capacity at 298.15 K (cal/mol K): 32.595
Atomization energy at 0 K (kcal/mol): -1753.116446439
Atomization energy at 298.15 K (kcal/mol): -1762.8516210651
Atomization enthalpy at 298.15 K (kcal/mol): -1772.334537073
Atomization free energy at 298.15 K (kcal/mol): -1637.876301116