Molecule SMILES: O=CC(=O)C1CC2OC12
Rotational constants A, B, C (GHz): 3.19509, 1.31662, 1.03387
Dipole moment mu (Debye): 2.329
Isotropic polarizability alpha (Bohr^3): 65.31
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0971
HOMO-LUMO gap (Hartree): 0.1525
Electronic spatial extent r2 (Bohr^2): 1107.9111
Zero-point vibrational energy (Hartree): 0.110306
Internal energy at 0 K (Hartree): -457.729773
Internal energy at 298.15 K (Hartree): -457.721703
Enthalpy at 298.15 K (Hartree): -457.720759
Free energy at 298.15 K (Hartree): -457.763487
Heat capacity at 298.15 K (cal/mol K): 28.712
Atomization energy at 0 K (kcal/mol): -1539.7602488941
Atomization energy at 298.15 K (kcal/mol): -1548.028307478
Atomization enthalpy at 298.15 K (kcal/mol): -1556.325231476
Atomization free energy at 298.15 K (kcal/mol): -1437.891065343