Molecule SMILES: CC1(CO)OCC11CN1
Rotational constants A, B, C (GHz): 2.63945, 1.2728, 1.2257
Dipole moment mu (Debye): 1.939
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1147.9521
Zero-point vibrational energy (Hartree): 0.17003
Internal energy at 0 K (Hartree): -440.234658
Internal energy at 298.15 K (Hartree): -440.225518
Enthalpy at 298.15 K (Hartree): -440.224574
Free energy at 298.15 K (Hartree): -440.268327
Heat capacity at 298.15 K (cal/mol K): 34.667
Atomization energy at 0 K (kcal/mol): -1843.6239520361
Atomization energy at 298.15 K (kcal/mol): -1855.6633397101
Atomization enthalpy at 298.15 K (kcal/mol): -1866.925243733
Atomization free energy at 298.15 K (kcal/mol): -1708.247042903