Molecule SMILES: CNC(=O)c1ncco1
Rotational constants A, B, C (GHz): 4.55408, 1.08146, 0.87878
Dipole moment mu (Debye): 2.7836
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1264.6379
Zero-point vibrational energy (Hartree): 0.11383
Internal energy at 0 K (Hartree): -454.007324
Internal energy at 298.15 K (Hartree): -453.999091
Enthalpy at 298.15 K (Hartree): -453.998147
Free energy at 298.15 K (Hartree): -454.041118
Heat capacity at 298.15 K (cal/mol K): 28.681
Atomization energy at 0 K (kcal/mol): -1553.050889514
Atomization energy at 298.15 K (kcal/mol): -1561.216036622
Atomization enthalpy at 298.15 K (kcal/mol): -1569.51296062
Atomization free energy at 298.15 K (kcal/mol): -1450.871716517