Molecule SMILES: CC(=O)CC#CC1CC1
Rotational constants A, B, C (GHz): 4.92369, 0.61149, 0.56805
Dipole moment mu (Debye): 3.2024
Isotropic polarizability alpha (Bohr^3): 87.33
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1941.4056
Zero-point vibrational energy (Hartree): 0.156478
Internal energy at 0 K (Hartree): -385.873473
Internal energy at 298.15 K (Hartree): -385.863321
Enthalpy at 298.15 K (Hartree): -385.862376
Free energy at 298.15 K (Hartree): -385.911293
Heat capacity at 298.15 K (cal/mol K): 35.312
Atomization energy at 0 K (kcal/mol): -1902.599757892
Atomization energy at 298.15 K (kcal/mol): -1913.116808732
Atomization enthalpy at 298.15 K (kcal/mol): -1923.785089241
Atomization free energy at 298.15 K (kcal/mol): -1777.077250095