Molecule SMILES: OCC(=O)C12CC(C1)C2
Rotational constants A, B, C (GHz): 3.64365, 1.05333, 0.94643
Dipole moment mu (Debye): 3.9531
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1284.914
Zero-point vibrational energy (Hartree): 0.158473
Internal energy at 0 K (Hartree): -422.978743
Internal energy at 298.15 K (Hartree): -422.969988
Enthalpy at 298.15 K (Hartree): -422.969043
Free energy at 298.15 K (Hartree): -423.01362
Heat capacity at 298.15 K (cal/mol K): 32.212
Atomization energy at 0 K (kcal/mol): -1831.9817775591
Atomization energy at 298.15 K (kcal/mol): -1843.374830963
Atomization enthalpy at 298.15 K (kcal/mol): -1854.043111472
Atomization free energy at 298.15 K (kcal/mol): -1704.356487103