Molecule SMILES: CC1(O)C2CN2C1=O
Rotational constants A, B, C (GHz): 2.77098, 2.29522, 1.79792
Dipole moment mu (Debye): 3.3562
Isotropic polarizability alpha (Bohr^3): 60.83
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 794.7386
Zero-point vibrational energy (Hartree): 0.117277
Internal energy at 0 K (Hartree): -399.772219
Internal energy at 298.15 K (Hartree): -399.764568
Enthalpy at 298.15 K (Hartree): -399.763624
Free energy at 298.15 K (Hartree): -399.803763
Heat capacity at 298.15 K (cal/mol K): 28.528
Atomization energy at 0 K (kcal/mol): -1457.9726083611
Atomization energy at 298.15 K (kcal/mol): -1466.502965707
Atomization enthalpy at 298.15 K (kcal/mol): -1474.800517214
Atomization free energy at 298.15 K (kcal/mol): -1357.131284552