Molecule SMILES: CC1=NC=C(O)C(=N)O1
Rotational constants A, B, C (GHz): 3.20682, 1.42845, 0.99433
Dipole moment mu (Debye): 2.1405
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 1130.4715
Zero-point vibrational energy (Hartree): 0.112647
Internal energy at 0 K (Hartree): -453.984434
Internal energy at 298.15 K (Hartree): -453.976401
Enthalpy at 298.15 K (Hartree): -453.975457
Free energy at 298.15 K (Hartree): -454.017033
Heat capacity at 298.15 K (cal/mol K): 30.048
Atomization energy at 0 K (kcal/mol): -1538.6872085041
Atomization energy at 298.15 K (kcal/mol): -1546.977857412
Atomization enthalpy at 298.15 K (kcal/mol): -1555.27478141
Atomization free energy at 298.15 K (kcal/mol): -1435.758162252