Molecule SMILES: C1CN=CNC(=O)C1=O
Rotational constants A, B, C (GHz): 2.48796, 1.71175, 1.08387
Dipole moment mu (Debye): 3.3153
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0777
HOMO-LUMO gap (Hartree): 0.1734
Electronic spatial extent r2 (Bohr^2): 1052.7212
Zero-point vibrational energy (Hartree): 0.114232
Internal energy at 0 K (Hartree): -453.988939
Internal energy at 298.15 K (Hartree): -453.981205
Enthalpy at 298.15 K (Hartree): -453.980261
Free energy at 298.15 K (Hartree): -454.02206
Heat capacity at 298.15 K (cal/mol K): 28.228
Atomization energy at 0 K (kcal/mol): -1541.5141365491
Atomization energy at 298.15 K (kcal/mol): -1549.992410648
Atomization enthalpy at 298.15 K (kcal/mol): -1558.289334646
Atomization free energy at 298.15 K (kcal/mol): -1438.9126499951