Molecule SMILES: N=C1NCC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.06446, 1.50537, 1.17498
Dipole moment mu (Debye): 2.1572
Isotropic polarizability alpha (Bohr^3): 68.13
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1019.942
Zero-point vibrational energy (Hartree): 0.113832
Internal energy at 0 K (Hartree): -453.94764
Internal energy at 298.15 K (Hartree): -453.9401
Enthalpy at 298.15 K (Hartree): -453.939156
Free energy at 298.15 K (Hartree): -453.97997
Heat capacity at 298.15 K (cal/mol K): 28.351
Atomization energy at 0 K (kcal/mol): -1515.598642358
Atomization energy at 298.15 K (kcal/mol): -1524.198653203
Atomization enthalpy at 298.15 K (kcal/mol): -1532.495577201
Atomization free energy at 298.15 K (kcal/mol): -1412.500796185