Molecule SMILES: CC1=CNC(=O)C(=N)O1
Rotational constants A, B, C (GHz): 3.08287, 1.45361, 0.99393
Dipole moment mu (Debye): 5.7748
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.1771
Electronic spatial extent r2 (Bohr^2): 1129.8881
Zero-point vibrational energy (Hartree): 0.113046
Internal energy at 0 K (Hartree): -453.994746
Internal energy at 298.15 K (Hartree): -453.986698
Enthalpy at 298.15 K (Hartree): -453.985754
Free energy at 298.15 K (Hartree): -454.027578
Heat capacity at 298.15 K (cal/mol K): 29.916
Atomization energy at 0 K (kcal/mol): -1545.1580813121
Atomization energy at 298.15 K (kcal/mol): -1553.439317585
Atomization enthalpy at 298.15 K (kcal/mol): -1561.736241583
Atomization free energy at 298.15 K (kcal/mol): -1442.375244657