Molecule SMILES: O=CC1C2COC(=O)C12
Rotational constants A, B, C (GHz): 2.68706, 1.37188, 1.20245
Dipole moment mu (Debye): 4.633
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1052.8696
Zero-point vibrational energy (Hartree): 0.113139
Internal energy at 0 K (Hartree): -457.798617
Internal energy at 298.15 K (Hartree): -457.791203
Enthalpy at 298.15 K (Hartree): -457.790259
Free energy at 298.15 K (Hartree): -457.830997
Heat capacity at 298.15 K (cal/mol K): 27.399
Atomization energy at 0 K (kcal/mol): -1582.9604784901
Atomization energy at 298.15 K (kcal/mol): -1591.640182978
Atomization enthalpy at 298.15 K (kcal/mol): -1599.937106976
Atomization free energy at 298.15 K (kcal/mol): -1480.2541979331