Molecule SMILES: O=C1CC23COC12CO3
Rotational constants A, B, C (GHz): 2.70778, 1.73636, 1.58283
Dipole moment mu (Debye): 2.0326
Isotropic polarizability alpha (Bohr^3): 64.25
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 895.8461
Zero-point vibrational energy (Hartree): 0.111467
Internal energy at 0 K (Hartree): -457.673269
Internal energy at 298.15 K (Hartree): -457.666174
Enthalpy at 298.15 K (Hartree): -457.665229
Free energy at 298.15 K (Hartree): -457.704818
Heat capacity at 298.15 K (cal/mol K): 27.379
Atomization energy at 0 K (kcal/mol): -1504.3034803581
Atomization energy at 298.15 K (kcal/mol): -1513.1833602171
Atomization enthalpy at 298.15 K (kcal/mol): -1521.4796567061
Atomization free energy at 298.15 K (kcal/mol): -1401.075739822