Molecule SMILES: O=CC1OC2CC(=O)C12
Rotational constants A, B, C (GHz): 2.3775, 1.75363, 1.33274
Dipole moment mu (Debye): 3.6371
Isotropic polarizability alpha (Bohr^3): 65.46
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 968.7226
Zero-point vibrational energy (Hartree): 0.110398
Internal energy at 0 K (Hartree): -457.742459
Internal energy at 298.15 K (Hartree): -457.734651
Enthalpy at 298.15 K (Hartree): -457.733707
Free energy at 298.15 K (Hartree): -457.775821
Heat capacity at 298.15 K (cal/mol K): 28.181
Atomization energy at 0 K (kcal/mol): -1547.7208280681
Atomization energy at 298.15 K (kcal/mol): -1556.15329401
Atomization enthalpy at 298.15 K (kcal/mol): -1564.450218008
Atomization free energy at 298.15 K (kcal/mol): -1445.630761349