Molecule SMILES: OC(C=O)C1=CN=CN1
Rotational constants A, B, C (GHz): 3.85612, 1.0675, 0.98962
Dipole moment mu (Debye): 1.4988
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.1797
Electronic spatial extent r2 (Bohr^2): 1184.6481
Zero-point vibrational energy (Hartree): 0.113592
Internal energy at 0 K (Hartree): -453.985059
Internal energy at 298.15 K (Hartree): -453.977171
Enthalpy at 298.15 K (Hartree): -453.976227
Free energy at 298.15 K (Hartree): -454.01859
Heat capacity at 298.15 K (cal/mol K): 28.563
Atomization energy at 0 K (kcal/mol): -1539.0794016291
Atomization energy at 298.15 K (kcal/mol): -1547.461039342
Atomization enthalpy at 298.15 K (kcal/mol): -1555.75796334
Atomization free energy at 298.15 K (kcal/mol): -1436.7351937651