Molecule SMILES: CC1C2C=CCC2C1=O
Rotational constants A, B, C (GHz): 2.43113, 1.73342, 1.27242
Dipole moment mu (Debye): 2.5854
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1052.1111
Zero-point vibrational energy (Hartree): 0.159977
Internal energy at 0 K (Hartree): -385.916952
Internal energy at 298.15 K (Hartree): -385.908974
Enthalpy at 298.15 K (Hartree): -385.908029
Free energy at 298.15 K (Hartree): -385.949561
Heat capacity at 298.15 K (cal/mol K): 30.847
Atomization energy at 0 K (kcal/mol): -1929.883221703
Atomization energy at 298.15 K (kcal/mol): -1941.7644771091
Atomization enthalpy at 298.15 K (kcal/mol): -1952.432757618
Atomization free energy at 298.15 K (kcal/mol): -1801.0907645071