Molecule SMILES: CC1(O)CC11OCC1=O
Rotational constants A, B, C (GHz): 2.58618, 1.48271, 1.15802
Dipole moment mu (Debye): 2.4549
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1095.2276
Zero-point vibrational energy (Hartree): 0.132299
Internal energy at 0 K (Hartree): -458.938224
Internal energy at 298.15 K (Hartree): -458.929187
Enthalpy at 298.15 K (Hartree): -458.928243
Free energy at 298.15 K (Hartree): -458.97183
Heat capacity at 298.15 K (cal/mol K): 33.39
Atomization energy at 0 K (kcal/mol): -1670.2225075391
Atomization energy at 298.15 K (kcal/mol): -1679.6608704081
Atomization enthalpy at 298.15 K (kcal/mol): -1689.1437864161
Atomization free energy at 298.15 K (kcal/mol): -1554.914591244