Molecule SMILES: N=C1OC(=O)NC2CC12
Rotational constants A, B, C (GHz): 2.48154, 1.85302, 1.1783
Dipole moment mu (Debye): 4.2793
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1001.5611
Zero-point vibrational energy (Hartree): 0.114845
Internal energy at 0 K (Hartree): -453.98791
Internal energy at 298.15 K (Hartree): -453.980713
Enthalpy at 298.15 K (Hartree): -453.979769
Free energy at 298.15 K (Hartree): -454.01993
Heat capacity at 298.15 K (cal/mol K): 27.63
Atomization energy at 0 K (kcal/mol): -1540.868429788
Atomization energy at 298.15 K (kcal/mol): -1549.68367622
Atomization enthalpy at 298.15 K (kcal/mol): -1557.980600218
Atomization free energy at 298.15 K (kcal/mol): -1437.576055825