Molecule SMILES: OC12C3CC1C(=O)C23O
Rotational constants A, B, C (GHz): 2.16259, 1.86041, 1.49522
Dipole moment mu (Debye): 2.4427
Isotropic polarizability alpha (Bohr^3): 65.56
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 938.0921
Zero-point vibrational energy (Hartree): 0.110989
Internal energy at 0 K (Hartree): -457.710934
Internal energy at 298.15 K (Hartree): -457.702962
Enthalpy at 298.15 K (Hartree): -457.702018
Free energy at 298.15 K (Hartree): -457.7432
Heat capacity at 298.15 K (cal/mol K): 30.249
Atomization energy at 0 K (kcal/mol): -1527.9386068431
Atomization energy at 298.15 K (kcal/mol): -1536.2681613091
Atomization enthalpy at 298.15 K (kcal/mol): -1544.5650853071
Atomization free energy at 298.15 K (kcal/mol): -1425.1607902601