Molecule SMILES: OC1CC23OC(C12)C3=O
Rotational constants A, B, C (GHz): 4.1708, 1.3415, 1.23901
Dipole moment mu (Debye): 1.3785
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 990.1047
Zero-point vibrational energy (Hartree): 0.111392
Internal energy at 0 K (Hartree): -457.645345
Internal energy at 298.15 K (Hartree): -457.638212
Enthalpy at 298.15 K (Hartree): -457.637267
Free energy at 298.15 K (Hartree): -457.676877
Heat capacity at 298.15 K (cal/mol K): 28.114
Atomization energy at 0 K (kcal/mol): -1486.7809190421
Atomization energy at 298.15 K (kcal/mol): -1495.6369535591
Atomization enthalpy at 298.15 K (kcal/mol): -1503.9332500481
Atomization free energy at 298.15 K (kcal/mol): -1383.542510853