Molecule SMILES: COC(=O)C1CC(O)C1
Rotational constants A, B, C (GHz): 3.6063, 1.03755, 0.92958
Dipole moment mu (Debye): 3.3281
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1313.3369
Zero-point vibrational energy (Hartree): 0.158798
Internal energy at 0 K (Hartree): -460.185254
Internal energy at 298.15 K (Hartree): -460.176129
Enthalpy at 298.15 K (Hartree): -460.175185
Free energy at 298.15 K (Hartree): -460.219914
Heat capacity at 298.15 K (cal/mol K): 33.197
Atomization energy at 0 K (kcal/mol): -1824.8934358951
Atomization energy at 298.15 K (kcal/mol): -1836.05368346
Atomization enthalpy at 298.15 K (kcal/mol): -1846.722591478
Atomization free energy at 298.15 K (kcal/mol): -1696.8759523141