Molecule SMILES: O=CC12COC1C(=O)C2
Rotational constants A, B, C (GHz): 2.58554, 1.51937, 1.12053
Dipole moment mu (Debye): 2.7892
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1055.2371
Zero-point vibrational energy (Hartree): 0.110647
Internal energy at 0 K (Hartree): -457.742077
Internal energy at 298.15 K (Hartree): -457.734245
Enthalpy at 298.15 K (Hartree): -457.7333
Free energy at 298.15 K (Hartree): -457.775007
Heat capacity at 298.15 K (cal/mol K): 28.496
Atomization energy at 0 K (kcal/mol): -1547.4811196301
Atomization energy at 298.15 K (kcal/mol): -1555.898525356
Atomization enthalpy at 298.15 K (kcal/mol): -1564.194821845
Atomization free energy at 298.15 K (kcal/mol): -1445.119969023