Molecule SMILES: c1c(ocn1)CNC=O
Rotational constants A, B, C (GHz): 4.64262, 0.88924, 0.81296
Dipole moment mu (Debye): 3.6488
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1357.179
Zero-point vibrational energy (Hartree): 0.114139
Internal energy at 0 K (Hartree): -453.996637
Internal energy at 298.15 K (Hartree): -453.988593
Enthalpy at 298.15 K (Hartree): -453.987649
Free energy at 298.15 K (Hartree): -454.031514
Heat capacity at 298.15 K (cal/mol K): 27.861
Atomization energy at 0 K (kcal/mol): -1546.3447008311
Atomization energy at 298.15 K (kcal/mol): -1554.62844714
Atomization enthalpy at 298.15 K (kcal/mol): -1562.925371138
Atomization free energy at 298.15 K (kcal/mol): -1444.8451200811