Molecule SMILES: CC12C3OC1C(=O)C23O
Rotational constants A, B, C (GHz): 2.11958, 1.85595, 1.5212
Dipole moment mu (Debye): 3.5777
Isotropic polarizability alpha (Bohr^3): 65.5
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 946.3667
Zero-point vibrational energy (Hartree): 0.110445
Internal energy at 0 K (Hartree): -457.701208
Internal energy at 298.15 K (Hartree): -457.693188
Enthalpy at 298.15 K (Hartree): -457.692244
Free energy at 298.15 K (Hartree): -457.733588
Heat capacity at 298.15 K (cal/mol K): 29.994
Atomization energy at 0 K (kcal/mol): -1521.8354543091
Atomization energy at 298.15 K (kcal/mol): -1530.1348883431
Atomization enthalpy at 298.15 K (kcal/mol): -1538.431812341
Atomization free energy at 298.15 K (kcal/mol): -1419.129173752