Molecule SMILES: CC(O)C12CC1(O)CO2
Rotational constants A, B, C (GHz): 2.60601, 1.27692, 1.23264
Dipole moment mu (Debye): 0.469
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1142.0502
Zero-point vibrational energy (Hartree): 0.157
Internal energy at 0 K (Hartree): -460.11371
Internal energy at 298.15 K (Hartree): -460.104464
Enthalpy at 298.15 K (Hartree): -460.10352
Free energy at 298.15 K (Hartree): -460.147725
Heat capacity at 298.15 K (cal/mol K): 34.991
Atomization energy at 0 K (kcal/mol): -1779.9989319991
Atomization energy at 298.15 K (kcal/mol): -1791.083250975
Atomization enthalpy at 298.15 K (kcal/mol): -1801.752158993
Atomization free energy at 298.15 K (kcal/mol): -1651.576705113