Molecule SMILES: CC1CC(CO)C(=O)C1
Rotational constants A, B, C (GHz): 3.24446, 1.05434, 0.84048
Dipole moment mu (Debye): 3.8604
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1401.2333
Zero-point vibrational energy (Hartree): 0.182566
Internal energy at 0 K (Hartree): -424.268167
Internal energy at 298.15 K (Hartree): -424.259024
Enthalpy at 298.15 K (Hartree): -424.258079
Free energy at 298.15 K (Hartree): -424.302154
Heat capacity at 298.15 K (cal/mol K): 34.73
Atomization energy at 0 K (kcal/mol): -2013.2553224611
Atomization energy at 298.15 K (kcal/mol): -2026.1820078611
Atomization enthalpy at 298.15 K (kcal/mol): -2038.0362803801
Atomization free energy at 298.15 K (kcal/mol): -1871.700587223