Molecule SMILES: N=C1CC2CN2C(=O)O1
Rotational constants A, B, C (GHz): 2.52748, 1.84266, 1.23033
Dipole moment mu (Debye): 3.5359
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 981.6733
Zero-point vibrational energy (Hartree): 0.11376
Internal energy at 0 K (Hartree): -453.963405
Internal energy at 298.15 K (Hartree): -453.956123
Enthalpy at 298.15 K (Hartree): -453.955178
Free energy at 298.15 K (Hartree): -453.995899
Heat capacity at 298.15 K (cal/mol K): 27.344
Atomization energy at 0 K (kcal/mol): -1525.4913217431
Atomization energy at 298.15 K (kcal/mol): -1534.25322991
Atomization enthalpy at 298.15 K (kcal/mol): -1542.549526399
Atomization free energy at 298.15 K (kcal/mol): -1422.496387046