Molecule SMILES: CN1CC(=N)OC1=O
Rotational constants A, B, C (GHz): 3.92547, 1.86271, 1.28369
Dipole moment mu (Debye): 3.2435
Isotropic polarizability alpha (Bohr^3): 60.46
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 896.0919
Zero-point vibrational energy (Hartree): 0.108174
Internal energy at 0 K (Hartree): -415.922125
Internal energy at 298.15 K (Hartree): -415.914761
Enthalpy at 298.15 K (Hartree): -415.913816
Free energy at 298.15 K (Hartree): -415.954165
Heat capacity at 298.15 K (cal/mol K): 25.869
Atomization energy at 0 K (kcal/mol): -1403.435801171
Atomization energy at 298.15 K (kcal/mol): -1411.257073347
Atomization enthalpy at 298.15 K (kcal/mol): -1418.96100134
Atomization free energy at 298.15 K (kcal/mol): -1309.283095793