Molecule SMILES: CC1(O)C2CC2C1=O
Rotational constants A, B, C (GHz): 2.68595, 2.31197, 1.74355
Dipole moment mu (Debye): 2.4149
Isotropic polarizability alpha (Bohr^3): 65.01
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 819.2511
Zero-point vibrational energy (Hartree): 0.128945
Internal energy at 0 K (Hartree): -383.728788
Internal energy at 298.15 K (Hartree): -383.721033
Enthalpy at 298.15 K (Hartree): -383.720089
Free energy at 298.15 K (Hartree): -383.760439
Heat capacity at 298.15 K (cal/mol K): 29.361
Atomization energy at 0 K (kcal/mol): -1579.3234363261
Atomization energy at 298.15 K (kcal/mol): -1588.677712989
Atomization enthalpy at 298.15 K (kcal/mol): -1597.568260501
Atomization free energy at 298.15 K (kcal/mol): -1472.171882013