Molecule SMILES: CC12CC(C1C#C)C2=O
Rotational constants A, B, C (GHz): 3.07648, 1.3159, 1.12373
Dipole moment mu (Debye): 2.5384
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1114.8349
Zero-point vibrational energy (Hartree): 0.134136
Internal energy at 0 K (Hartree): -384.628742
Internal energy at 298.15 K (Hartree): -384.620264
Enthalpy at 298.15 K (Hartree): -384.61932
Free energy at 298.15 K (Hartree): -384.66159
Heat capacity at 298.15 K (cal/mol K): 32.294
Atomization energy at 0 K (kcal/mol): -1749.3714727271
Atomization energy at 298.15 K (kcal/mol): -1759.1618681451
Atomization enthalpy at 298.15 K (kcal/mol): -1768.644784153
Atomization free energy at 298.15 K (kcal/mol): -1634.0999519541