Molecule SMILES: Cc1c2cnoc2on1
Rotational constants A, B, C (GHz): 3.62047, 1.5943, 1.11456
Dipole moment mu (Debye): 3.7478
Isotropic polarizability alpha (Bohr^3): 65.17
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 999.0787
Zero-point vibrational energy (Hartree): 0.090276
Internal energy at 0 K (Hartree): -452.705399
Internal energy at 298.15 K (Hartree): -452.698711
Enthalpy at 298.15 K (Hartree): -452.697767
Free energy at 298.15 K (Hartree): -452.736573
Heat capacity at 298.15 K (cal/mol K): 25.2
Atomization energy at 0 K (kcal/mol): -1363.9328546031
Atomization energy at 298.15 K (kcal/mol): -1371.290397628
Atomization enthalpy at 298.15 K (kcal/mol): -1378.401329616
Atomization free energy at 298.15 K (kcal/mol): -1273.480569798