Molecule SMILES: CC1(CN1)C1=CC=NO1
Rotational constants A, B, C (GHz): 3.68597, 1.25755, 1.05283
Dipole moment mu (Debye): 2.9578
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1144.7153
Zero-point vibrational energy (Hartree): 0.13675
Internal energy at 0 K (Hartree): -417.979955
Internal energy at 298.15 K (Hartree): -417.972048
Enthalpy at 298.15 K (Hartree): -417.971104
Free energy at 298.15 K (Hartree): -418.012887
Heat capacity at 298.15 K (cal/mol K): 29.724
Atomization energy at 0 K (kcal/mol): -1672.2098285421
Atomization energy at 298.15 K (kcal/mol): -1682.357276581
Atomization enthalpy at 298.15 K (kcal/mol): -1691.840192589
Atomization free energy at 298.15 K (kcal/mol): -1556.374804687