Molecule SMILES: CC12NC1C(=NO)C2O
Rotational constants A, B, C (GHz): 3.02778, 1.2249, 1.06119
Dipole moment mu (Debye): 2.9666
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1173.1602
Zero-point vibrational energy (Hartree): 0.134517
Internal energy at 0 K (Hartree): -455.050021
Internal energy at 298.15 K (Hartree): -455.04122
Enthalpy at 298.15 K (Hartree): -455.040276
Free energy at 298.15 K (Hartree): -455.083317
Heat capacity at 298.15 K (cal/mol K): 33.211
Atomization energy at 0 K (kcal/mol): -1579.501021373
Atomization energy at 298.15 K (kcal/mol): -1589.086848857
Atomization enthalpy at 298.15 K (kcal/mol): -1598.569764865
Atomization free energy at 298.15 K (kcal/mol): -1463.638387122