Molecule SMILES: C1CC(O1)C1=CN=NO1
Rotational constants A, B, C (GHz): 4.88395, 1.08054, 1.01973
Dipole moment mu (Debye): 4.1266
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1156.569
Zero-point vibrational energy (Hartree): 0.113204
Internal energy at 0 K (Hartree): -453.897063
Internal energy at 298.15 K (Hartree): -453.889666
Enthalpy at 298.15 K (Hartree): -453.888722
Free energy at 298.15 K (Hartree): -453.930298
Heat capacity at 298.15 K (cal/mol K): 26.32
Atomization energy at 0 K (kcal/mol): -1483.8611196651
Atomization energy at 298.15 K (kcal/mol): -1492.550864297
Atomization enthalpy at 298.15 K (kcal/mol): -1500.847788295
Atomization free energy at 298.15 K (kcal/mol): -1381.3311691371