Molecule SMILES: CC1CC1C#CC(C)=O
Rotational constants A, B, C (GHz): 3.64506, 0.71664, 0.65304
Dipole moment mu (Debye): 3.6529
Isotropic polarizability alpha (Bohr^3): 90.81
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1771.8293
Zero-point vibrational energy (Hartree): 0.156558
Internal energy at 0 K (Hartree): -385.878032
Internal energy at 298.15 K (Hartree): -385.867844
Enthalpy at 298.15 K (Hartree): -385.8669
Free energy at 298.15 K (Hartree): -385.914766
Heat capacity at 298.15 K (cal/mol K): 35.624
Atomization energy at 0 K (kcal/mol): -1905.4605714231
Atomization energy at 298.15 K (kcal/mol): -1915.9550319391
Atomization enthalpy at 298.15 K (kcal/mol): -1926.623939957
Atomization free energy at 298.15 K (kcal/mol): -1779.2565888521