Molecule SMILES: OC12CC(C1)C2(O)C=O
Rotational constants A, B, C (GHz): 2.34794, 1.54167, 1.45196
Dipole moment mu (Debye): 2.7104
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1001.4521
Zero-point vibrational energy (Hartree): 0.134024
Internal energy at 0 K (Hartree): -458.912114
Internal energy at 298.15 K (Hartree): -458.903712
Enthalpy at 298.15 K (Hartree): -458.902768
Free energy at 298.15 K (Hartree): -458.944872
Heat capacity at 298.15 K (cal/mol K): 32.343
Atomization energy at 0 K (kcal/mol): -1653.8382475491
Atomization energy at 298.15 K (kcal/mol): -1663.6750786331
Atomization enthalpy at 298.15 K (kcal/mol): -1673.157994641
Atomization free energy at 298.15 K (kcal/mol): -1537.998203622