Molecule SMILES: CC#CC1C=CCC1=O
Rotational constants A, B, C (GHz): 3.05291, 1.01068, 0.82968
Dipole moment mu (Debye): 2.4118
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1418.4316
Zero-point vibrational energy (Hartree): 0.134278
Internal energy at 0 K (Hartree): -384.694862
Internal energy at 298.15 K (Hartree): -384.685663
Enthalpy at 298.15 K (Hartree): -384.684719
Free energy at 298.15 K (Hartree): -384.73186
Heat capacity at 298.15 K (cal/mol K): 32.1
Atomization energy at 0 K (kcal/mol): -1790.8623678071
Atomization energy at 298.15 K (kcal/mol): -1800.2003292361
Atomization enthalpy at 298.15 K (kcal/mol): -1809.683245244
Atomization free energy at 298.15 K (kcal/mol): -1678.1950093841