Molecule SMILES: OCC12C3OC(C13)C2=O
Rotational constants A, B, C (GHz): 2.71987, 1.586, 1.23767
Dipole moment mu (Debye): 2.9844
Isotropic polarizability alpha (Bohr^3): 64.48
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1003.2384
Zero-point vibrational energy (Hartree): 0.111561
Internal energy at 0 K (Hartree): -457.694349
Internal energy at 298.15 K (Hartree): -457.686657
Enthalpy at 298.15 K (Hartree): -457.685712
Free energy at 298.15 K (Hartree): -457.727536
Heat capacity at 298.15 K (cal/mol K): 28.495
Atomization energy at 0 K (kcal/mol): -1517.5313700781
Atomization energy at 298.15 K (kcal/mol): -1526.0366270641
Atomization enthalpy at 298.15 K (kcal/mol): -1534.3329235531
Atomization free energy at 298.15 K (kcal/mol): -1415.331489284