Molecule SMILES: O=CC1C2OC(C=O)C12
Rotational constants A, B, C (GHz): 2.3021, 1.58538, 1.12832
Dipole moment mu (Debye): 5.181
Isotropic polarizability alpha (Bohr^3): 66.69
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1064.0527
Zero-point vibrational energy (Hartree): 0.110206
Internal energy at 0 K (Hartree): -457.719003
Internal energy at 298.15 K (Hartree): -457.710996
Enthalpy at 298.15 K (Hartree): -457.710052
Free energy at 298.15 K (Hartree): -457.752278
Heat capacity at 298.15 K (cal/mol K): 28.678
Atomization energy at 0 K (kcal/mol): -1533.0019769641
Atomization energy at 298.15 K (kcal/mol): -1541.309568615
Atomization enthalpy at 298.15 K (kcal/mol): -1549.606492613
Atomization free energy at 298.15 K (kcal/mol): -1430.857316962