Molecule SMILES: NC(=O)C1OC2CNC12
Rotational constants A, B, C (GHz): 3.47777, 1.30406, 1.14826
Dipole moment mu (Debye): 5.5402
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1082.7181
Zero-point vibrational energy (Hartree): 0.137584
Internal energy at 0 K (Hartree): -455.120055
Internal energy at 298.15 K (Hartree): -455.112285
Enthalpy at 298.15 K (Hartree): -455.11134
Free energy at 298.15 K (Hartree): -455.153067
Heat capacity at 298.15 K (cal/mol K): 29.729
Atomization energy at 0 K (kcal/mol): -1623.447986679
Atomization energy at 298.15 K (kcal/mol): -1633.680775942
Atomization enthalpy at 298.15 K (kcal/mol): -1643.163064441
Atomization free energy at 298.15 K (kcal/mol): -1507.407139872