Molecule SMILES: C1C(CO1)CNC(=O)N
Rotational constants A, B, C (GHz): 4.45406, 0.77374, 0.73441
Dipole moment mu (Debye): 3.365
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1555.6999
Zero-point vibrational energy (Hartree): 0.16001
Internal energy at 0 K (Hartree): -456.357491
Internal energy at 298.15 K (Hartree): -456.348006
Enthalpy at 298.15 K (Hartree): -456.347062
Free energy at 298.15 K (Hartree): -456.39323
Heat capacity at 298.15 K (cal/mol K): 33.735
Atomization energy at 0 K (kcal/mol): -1772.098593689
Atomization energy at 298.15 K (kcal/mol): -1783.032310505
Atomization enthalpy at 298.15 K (kcal/mol): -1793.701218523
Atomization free energy at 298.15 K (kcal/mol): -1644.398002153