Molecule SMILES: CC(O)C1CC2CN2C1
Rotational constants A, B, C (GHz): 3.07493, 1.18676, 1.16274
Dipole moment mu (Debye): 3.0215
Isotropic polarizability alpha (Bohr^3): 81
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1205.7163
Zero-point vibrational energy (Hartree): 0.195406
Internal energy at 0 K (Hartree): -404.329877
Internal energy at 298.15 K (Hartree): -404.320924
Enthalpy at 298.15 K (Hartree): -404.319979
Free energy at 298.15 K (Hartree): -404.363444
Heat capacity at 298.15 K (cal/mol K): 34.638
Atomization energy at 0 K (kcal/mol): -2039.7079643561
Atomization energy at 298.15 K (kcal/mol): -2053.64242921
Atomization enthalpy at 298.15 K (kcal/mol): -2066.089697734
Atomization free energy at 298.15 K (kcal/mol): -1891.152111205