Molecule SMILES: CC1(CN1)C1(CO)CN1
Rotational constants A, B, C (GHz): 2.66472, 1.26618, 1.10962
Dipole moment mu (Debye): 3.8407
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1203.7488
Zero-point vibrational energy (Hartree): 0.182622
Internal energy at 0 K (Hartree): -420.349276
Internal energy at 298.15 K (Hartree): -420.339958
Enthalpy at 298.15 K (Hartree): -420.339014
Free energy at 298.15 K (Hartree): -420.383754
Heat capacity at 298.15 K (cal/mol K): 35.685
Atomization energy at 0 K (kcal/mol): -1903.276840103
Atomization energy at 298.15 K (kcal/mol): -1916.0930839191
Atomization enthalpy at 298.15 K (kcal/mol): -1927.947983947
Atomization free energy at 298.15 K (kcal/mol): -1761.670021618