Molecule SMILES: CC1(O)CC2C(C=O)C12
Rotational constants A, B, C (GHz): 3.13341, 1.16356, 1.01557
Dipole moment mu (Debye): 3.2035
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1212.3238
Zero-point vibrational energy (Hartree): 0.157356
Internal energy at 0 K (Hartree): -423.001187
Internal energy at 298.15 K (Hartree): -422.992345
Enthalpy at 298.15 K (Hartree): -422.991401
Free energy at 298.15 K (Hartree): -423.034492
Heat capacity at 298.15 K (cal/mol K): 33.969
Atomization energy at 0 K (kcal/mol): -1846.0655895551
Atomization energy at 298.15 K (kcal/mol): -1857.404049676
Atomization enthalpy at 298.15 K (kcal/mol): -1868.072957694
Atomization free energy at 298.15 K (kcal/mol): -1717.4538549511