Molecule SMILES: CC1COC(=O)C(C)O1
Rotational constants A, B, C (GHz): 2.73437, 1.38776, 0.98291
Dipole moment mu (Debye): 3.7425
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1217.4341
Zero-point vibrational energy (Hartree): 0.158501
Internal energy at 0 K (Hartree): -460.20625
Internal energy at 298.15 K (Hartree): -460.197271
Enthalpy at 298.15 K (Hartree): -460.196326
Free energy at 298.15 K (Hartree): -460.240078
Heat capacity at 298.15 K (cal/mol K): 33.148
Atomization energy at 0 K (kcal/mol): -1838.0686148591
Atomization energy at 298.15 K (kcal/mol): -1849.3204787381
Atomization enthalpy at 298.15 K (kcal/mol): -1859.9887592471
Atomization free energy at 298.15 K (kcal/mol): -1709.52904379