Molecule SMILES: CC(O)C1CC(C)(C)O1
Rotational constants A, B, C (GHz): 3.0824, 1.08432, 0.98294
Dipole moment mu (Debye): 1.6335
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1354.1688
Zero-point vibrational energy (Hartree): 0.203447
Internal energy at 0 K (Hartree): -425.43085
Internal energy at 298.15 K (Hartree): -425.42064
Enthalpy at 298.15 K (Hartree): -425.419696
Free energy at 298.15 K (Hartree): -425.465614
Heat capacity at 298.15 K (cal/mol K): 38.939
Atomization energy at 0 K (kcal/mol): -2114.9977491941
Atomization energy at 298.15 K (kcal/mol): -2129.0319879791
Atomization enthalpy at 298.15 K (kcal/mol): -2142.072880017
Atomization free energy at 298.15 K (kcal/mol): -1960.559626677