Molecule SMILES: CC(O)(C1CN1)C1CN1
Rotational constants A, B, C (GHz): 2.99001, 1.13004, 1.07208
Dipole moment mu (Debye): 1.2091
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1242.3982
Zero-point vibrational energy (Hartree): 0.182226
Internal energy at 0 K (Hartree): -420.345376
Internal energy at 298.15 K (Hartree): -420.335824
Enthalpy at 298.15 K (Hartree): -420.33488
Free energy at 298.15 K (Hartree): -420.379647
Heat capacity at 298.15 K (cal/mol K): 36.15
Atomization energy at 0 K (kcal/mol): -1900.829555003
Atomization energy at 298.15 K (kcal/mol): -1913.498961713
Atomization enthalpy at 298.15 K (kcal/mol): -1925.353861741
Atomization free energy at 298.15 K (kcal/mol): -1759.0928421551