Molecule SMILES: CC1CC(C)OC(=O)O1
Rotational constants A, B, C (GHz): 2.00168, 1.65962, 0.95913
Dipole moment mu (Debye): 5.7884
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1240.7253
Zero-point vibrational energy (Hartree): 0.158677
Internal energy at 0 K (Hartree): -460.227421
Internal energy at 298.15 K (Hartree): -460.218503
Enthalpy at 298.15 K (Hartree): -460.217559
Free energy at 298.15 K (Hartree): -460.261437
Heat capacity at 298.15 K (cal/mol K): 32.913
Atomization energy at 0 K (kcal/mol): -1851.3536078981
Atomization energy at 298.15 K (kcal/mol): -1862.643749826
Atomization enthalpy at 298.15 K (kcal/mol): -1873.3126578441
Atomization free energy at 298.15 K (kcal/mol): -1722.932008521