Molecule SMILES: CC12CN1CC2=NO
Rotational constants A, B, C (GHz): 3.81425, 1.66419, 1.30462
Dipole moment mu (Debye): 0.9404
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 943.9272
Zero-point vibrational energy (Hartree): 0.129493
Internal energy at 0 K (Hartree): -379.835651
Internal energy at 298.15 K (Hartree): -379.827879
Enthalpy at 298.15 K (Hartree): -379.826935
Free energy at 298.15 K (Hartree): -379.867524
Heat capacity at 298.15 K (cal/mol K): 29.116
Atomization energy at 0 K (kcal/mol): -1485.505820754
Atomization energy at 298.15 K (kcal/mol): -1494.848802255
Atomization enthalpy at 298.15 K (kcal/mol): -1503.739349767
Atomization free energy at 298.15 K (kcal/mol): -1378.133383273