Molecule SMILES: O=CCC12CC(C1)C2=O
Rotational constants A, B, C (GHz): 2.98214, 1.17355, 1.02381
Dipole moment mu (Debye): 3.4733
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1190.972
Zero-point vibrational energy (Hartree): 0.134745
Internal energy at 0 K (Hartree): -421.802907
Internal energy at 298.15 K (Hartree): -421.794662
Enthalpy at 298.15 K (Hartree): -421.793717
Free energy at 298.15 K (Hartree): -421.836861
Heat capacity at 298.15 K (cal/mol K): 30.071
Atomization energy at 0 K (kcal/mol): -1721.9857249491
Atomization energy at 298.15 K (kcal/mol): -1731.9217024551
Atomization enthalpy at 298.15 K (kcal/mol): -1741.403990954
Atomization free energy at 298.15 K (kcal/mol): -1607.1522054581