Molecule SMILES: O=C1CC23CCC12CO3
Rotational constants A, B, C (GHz): 2.61555, 1.7084, 1.55431
Dipole moment mu (Debye): 1.9394
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 938.8181
Zero-point vibrational energy (Hartree): 0.135369
Internal energy at 0 K (Hartree): -421.763838
Internal energy at 298.15 K (Hartree): -421.75643
Enthalpy at 298.15 K (Hartree): -421.755486
Free energy at 298.15 K (Hartree): -421.795752
Heat capacity at 298.15 K (cal/mol K): 29.015
Atomization energy at 0 K (kcal/mol): -1697.4695758281
Atomization energy at 298.15 K (kcal/mol): -1707.9307783671
Atomization enthalpy at 298.15 K (kcal/mol): -1717.413694375
Atomization free energy at 298.15 K (kcal/mol): -1581.3559379771