Molecule SMILES: N=C1CC2(CN2)C(=O)O1
Rotational constants A, B, C (GHz): 3.01664, 1.4893, 1.08261
Dipole moment mu (Debye): 3.5103
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1067.9516
Zero-point vibrational energy (Hartree): 0.113626
Internal energy at 0 K (Hartree): -453.969106
Internal energy at 298.15 K (Hartree): -453.961616
Enthalpy at 298.15 K (Hartree): -453.960671
Free energy at 298.15 K (Hartree): -454.001842
Heat capacity at 298.15 K (cal/mol K): 28.036
Atomization energy at 0 K (kcal/mol): -1529.068750552
Atomization energy at 298.15 K (kcal/mol): -1537.700136847
Atomization enthalpy at 298.15 K (kcal/mol): -1545.996433336
Atomization free energy at 298.15 K (kcal/mol): -1426.225673033