Molecule SMILES: CC(CO)C12CC1OC2
Rotational constants A, B, C (GHz): 3.38134, 0.98628, 0.91002
Dipole moment mu (Debye): 2.1175
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1357.1793
Zero-point vibrational energy (Hartree): 0.181037
Internal energy at 0 K (Hartree): -424.174077
Internal energy at 298.15 K (Hartree): -424.164546
Enthalpy at 298.15 K (Hartree): -424.163601
Free energy at 298.15 K (Hartree): -424.208835
Heat capacity at 298.15 K (cal/mol K): 35.403
Atomization energy at 0 K (kcal/mol): -1954.2130006511
Atomization energy at 298.15 K (kcal/mol): -1966.896212559
Atomization enthalpy at 298.15 K (kcal/mol): -1978.7504850781
Atomization free energy at 298.15 K (kcal/mol): -1813.1420748521