Molecule SMILES: CC1OC2C(O)C12CO
Rotational constants A, B, C (GHz): 2.15613, 1.42482, 1.25878
Dipole moment mu (Debye): 0.9214
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1121.8589
Zero-point vibrational energy (Hartree): 0.157804
Internal energy at 0 K (Hartree): -460.108527
Internal energy at 298.15 K (Hartree): -460.099409
Enthalpy at 298.15 K (Hartree): -460.098465
Free energy at 298.15 K (Hartree): -460.142265
Heat capacity at 298.15 K (cal/mol K): 34.349
Atomization energy at 0 K (kcal/mol): -1776.7465528521
Atomization energy at 298.15 K (kcal/mol): -1787.9111929801
Atomization enthalpy at 298.15 K (kcal/mol): -1798.580100998
Atomization free energy at 298.15 K (kcal/mol): -1648.150505973