Molecule SMILES: CC(=O)C12OC3CC1C23
Rotational constants A, B, C (GHz): 3.62729, 1.40554, 1.17911
Dipole moment mu (Debye): 2.2596
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1061.565
Zero-point vibrational energy (Hartree): 0.134494
Internal energy at 0 K (Hartree): -421.780195
Internal energy at 298.15 K (Hartree): -421.772296
Enthalpy at 298.15 K (Hartree): -421.771352
Free energy at 298.15 K (Hartree): -421.813176
Heat capacity at 298.15 K (cal/mol K): 29.756
Atomization energy at 0 K (kcal/mol): -1707.733740541
Atomization energy at 298.15 K (kcal/mol): -1717.886836161
Atomization enthalpy at 298.15 K (kcal/mol): -1727.369752169
Atomization free energy at 298.15 K (kcal/mol): -1592.2896547931