Molecule SMILES: NC(=O)NC1COC1=N
Rotational constants A, B, C (GHz): 3.65152, 0.98319, 0.82662
Dipole moment mu (Debye): 2.5873
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1340.4888
Zero-point vibrational energy (Hartree): 0.125057
Internal energy at 0 K (Hartree): -471.236411
Internal energy at 298.15 K (Hartree): -471.22762
Enthalpy at 298.15 K (Hartree): -471.226676
Free energy at 298.15 K (Hartree): -471.271376
Heat capacity at 298.15 K (cal/mol K): 31.573
Atomization energy at 0 K (kcal/mol): -1547.858252539
Atomization energy at 298.15 K (kcal/mol): -1556.56117486
Atomization enthalpy at 298.15 K (kcal/mol): -1565.451094863
Atomization free energy at 298.15 K (kcal/mol): -1439.420304776