Molecule SMILES: O=CC(=O)C1OC2CC12
Rotational constants A, B, C (GHz): 3.14385, 1.27121, 1.12476
Dipole moment mu (Debye): 2.0864
Isotropic polarizability alpha (Bohr^3): 65.92
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.1008
HOMO-LUMO gap (Hartree): 0.1475
Electronic spatial extent r2 (Bohr^2): 1091.6474
Zero-point vibrational energy (Hartree): 0.110288
Internal energy at 0 K (Hartree): -457.722096
Internal energy at 298.15 K (Hartree): -457.714057
Enthalpy at 298.15 K (Hartree): -457.713113
Free energy at 298.15 K (Hartree): -457.755766
Heat capacity at 298.15 K (cal/mol K): 28.765
Atomization energy at 0 K (kcal/mol): -1534.9428623011
Atomization energy at 298.15 K (kcal/mol): -1543.230373664
Atomization enthalpy at 298.15 K (kcal/mol): -1551.527297662
Atomization free energy at 298.15 K (kcal/mol): -1433.046068354