Molecule SMILES: CC1C(O)C(=O)C1(C)C
Rotational constants A, B, C (GHz): 2.10825, 1.4666, 1.25395
Dipole moment mu (Debye): 2.3571
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1159.1631
Zero-point vibrational energy (Hartree): 0.179535
Internal energy at 0 K (Hartree): -424.240331
Internal energy at 298.15 K (Hartree): -424.230014
Enthalpy at 298.15 K (Hartree): -424.22907
Free energy at 298.15 K (Hartree): -424.274874
Heat capacity at 298.15 K (cal/mol K): 38.19
Atomization energy at 0 K (kcal/mol): -1995.7879819371
Atomization energy at 298.15 K (kcal/mol): -2007.977971771
Atomization enthalpy at 298.15 K (kcal/mol): -2019.832871799
Atomization free energy at 298.15 K (kcal/mol): -1854.582141703