Molecule SMILES: C1CC1C#CC#CC=O
Rotational constants A, B, C (GHz): 11.80426, 0.43897, 0.43778
Dipole moment mu (Debye): 5.4997
Isotropic polarizability alpha (Bohr^3): 106.3
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0771
HOMO-LUMO gap (Hartree): 0.1709
Electronic spatial extent r2 (Bohr^2): 2392.6981
Zero-point vibrational energy (Hartree): 0.110916
Internal energy at 0 K (Hartree): -383.437004
Internal energy at 298.15 K (Hartree): -383.427821
Enthalpy at 298.15 K (Hartree): -383.426877
Free energy at 298.15 K (Hartree): -383.472799
Heat capacity at 298.15 K (cal/mol K): 31.218
Atomization energy at 0 K (kcal/mol): -1629.3967719991
Atomization energy at 298.15 K (kcal/mol): -1636.967668084
Atomization enthalpy at 298.15 K (kcal/mol): -1645.264592082
Atomization free energy at 298.15 K (kcal/mol): -1529.3454820211