Molecule SMILES: CC1OCC(=O)C1(C)O
Rotational constants A, B, C (GHz): 2.24609, 1.67024, 1.22794
Dipole moment mu (Debye): 1.0809
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1081.8309
Zero-point vibrational energy (Hartree): 0.15695
Internal energy at 0 K (Hartree): -460.189316
Internal energy at 298.15 K (Hartree): -460.180054
Enthalpy at 298.15 K (Hartree): -460.17911
Free energy at 298.15 K (Hartree): -460.222792
Heat capacity at 298.15 K (cal/mol K): 34.99
Atomization energy at 0 K (kcal/mol): -1827.4423774531
Atomization energy at 298.15 K (kcal/mol): -1838.5166562851
Atomization enthalpy at 298.15 K (kcal/mol): -1849.185564303
Atomization free energy at 298.15 K (kcal/mol): -1698.6819232161