Molecule SMILES: CC(O)C1C2C3OC3C12
Rotational constants A, B, C (GHz): 3.12603, 1.3007, 1.17438
Dipole moment mu (Debye): 1.1843
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1119.5413
Zero-point vibrational energy (Hartree): 0.157642
Internal energy at 0 K (Hartree): -422.932864
Internal energy at 298.15 K (Hartree): -422.924441
Enthalpy at 298.15 K (Hartree): -422.923497
Free energy at 298.15 K (Hartree): -422.965881
Heat capacity at 298.15 K (cal/mol K): 32.875
Atomization energy at 0 K (kcal/mol): -1803.1922921481
Atomization energy at 298.15 K (kcal/mol): -1814.79367854
Atomization enthalpy at 298.15 K (kcal/mol): -1825.462586558
Atomization free energy at 298.15 K (kcal/mol): -1674.3998349521