Molecule SMILES: CC1COCC(=O)O1
Rotational constants A, B, C (GHz): 3.1868, 1.9557, 1.28587
Dipole moment mu (Debye): 3.7071
Isotropic polarizability alpha (Bohr^3): 61.52
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 929.081
Zero-point vibrational energy (Hartree): 0.130666
Internal energy at 0 K (Hartree): -420.912052
Internal energy at 298.15 K (Hartree): -420.904566
Enthalpy at 298.15 K (Hartree): -420.903622
Free energy at 298.15 K (Hartree): -420.944036
Heat capacity at 298.15 K (cal/mol K): 27.464
Atomization energy at 0 K (kcal/mol): -1557.6473929391
Atomization energy at 298.15 K (kcal/mol): -1567.169842014
Atomization enthalpy at 298.15 K (kcal/mol): -1576.060389526
Atomization free energy at 298.15 K (kcal/mol): -1450.448775451