Molecule SMILES: C1CC1(CCO)OC=O
Rotational constants A, B, C (GHz): 2.0068, 1.11089, 0.80051
Dipole moment mu (Debye): 3.2471
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1443.7947
Zero-point vibrational energy (Hartree): 0.156597
Internal energy at 0 K (Hartree): -460.162474
Internal energy at 298.15 K (Hartree): -460.152612
Enthalpy at 298.15 K (Hartree): -460.151668
Free energy at 298.15 K (Hartree): -460.198036
Heat capacity at 298.15 K (cal/mol K): 35.011
Atomization energy at 0 K (kcal/mol): -1810.5987808751
Atomization energy at 298.15 K (kcal/mol): -1821.296554307
Atomization enthalpy at 298.15 K (kcal/mol): -1831.965462325
Atomization free energy at 298.15 K (kcal/mol): -1683.1473104121