Molecule SMILES: O=CCC12CC1C(=O)C2
Rotational constants A, B, C (GHz): 4.17179, 0.90922, 0.82425
Dipole moment mu (Debye): 2.9979
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1359.5866
Zero-point vibrational energy (Hartree): 0.134018
Internal energy at 0 K (Hartree): -421.825835
Internal energy at 298.15 K (Hartree): -421.817383
Enthalpy at 298.15 K (Hartree): -421.816438
Free energy at 298.15 K (Hartree): -421.860054
Heat capacity at 298.15 K (cal/mol K): 30.84
Atomization energy at 0 K (kcal/mol): -1736.3732513011
Atomization energy at 298.15 K (kcal/mol): -1746.1793344441
Atomization enthalpy at 298.15 K (kcal/mol): -1755.661622943
Atomization free energy at 298.15 K (kcal/mol): -1621.7060216951