Molecule SMILES: CC1=NC(=NO1)C1CO1
Rotational constants A, B, C (GHz): 5.9157, 0.96067, 0.87947
Dipole moment mu (Debye): 2.9322
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1296.3023
Zero-point vibrational energy (Hartree): 0.112089
Internal energy at 0 K (Hartree): -453.928812
Internal energy at 298.15 K (Hartree): -453.920709
Enthalpy at 298.15 K (Hartree): -453.919765
Free energy at 298.15 K (Hartree): -453.963304
Heat capacity at 298.15 K (cal/mol K): 28.004
Atomization energy at 0 K (kcal/mol): -1503.783902906
Atomization energy at 298.15 K (kcal/mol): -1512.030626184
Atomization enthalpy at 298.15 K (kcal/mol): -1520.327550182
Atomization free energy at 298.15 K (kcal/mol): -1402.042731191