Molecule SMILES: CC12CCC1=CCC2=O
Rotational constants A, B, C (GHz): 2.39003, 1.74475, 1.33487
Dipole moment mu (Debye): 2.4092
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1037.1421
Zero-point vibrational energy (Hartree): 0.159157
Internal energy at 0 K (Hartree): -385.89696
Internal energy at 298.15 K (Hartree): -385.888776
Enthalpy at 298.15 K (Hartree): -385.887832
Free energy at 298.15 K (Hartree): -385.929502
Heat capacity at 298.15 K (cal/mol K): 31.84
Atomization energy at 0 K (kcal/mol): -1917.338061775
Atomization energy at 298.15 K (kcal/mol): -1929.0900503271
Atomization enthalpy at 298.15 K (kcal/mol): -1939.758958345
Atomization free energy at 298.15 K (kcal/mol): -1788.5035614761