Molecule SMILES: CC(=O)C1CC1CC#C
Rotational constants A, B, C (GHz): 3.90617, 0.84644, 0.78588
Dipole moment mu (Debye): 2.8844
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1503.618
Zero-point vibrational energy (Hartree): 0.156317
Internal energy at 0 K (Hartree): -385.86966
Internal energy at 298.15 K (Hartree): -385.859816
Enthalpy at 298.15 K (Hartree): -385.858872
Free energy at 298.15 K (Hartree): -385.905062
Heat capacity at 298.15 K (cal/mol K): 35.709
Atomization energy at 0 K (kcal/mol): -1900.2070660751
Atomization energy at 298.15 K (kcal/mol): -1910.917389687
Atomization enthalpy at 298.15 K (kcal/mol): -1921.586297705
Atomization free energy at 298.15 K (kcal/mol): -1773.167241516