Molecule SMILES: CNC(=O)c1cocn1
Rotational constants A, B, C (GHz): 4.51389, 1.04597, 0.85377
Dipole moment mu (Debye): 2.6102
Isotropic polarizability alpha (Bohr^3): 69.71
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1285.1388
Zero-point vibrational energy (Hartree): 0.114054
Internal energy at 0 K (Hartree): -454.010288
Internal energy at 298.15 K (Hartree): -454.002117
Enthalpy at 298.15 K (Hartree): -454.001172
Free energy at 298.15 K (Hartree): -454.043923
Heat capacity at 298.15 K (cal/mol K): 28.618
Atomization energy at 0 K (kcal/mol): -1554.9108261901
Atomization energy at 298.15 K (kcal/mol): -1563.114878856
Atomization enthalpy at 298.15 K (kcal/mol): -1571.411175345
Atomization free energy at 298.15 K (kcal/mol): -1452.631879262