Molecule SMILES: CC1(CC1)c2cnno2
Rotational constants A, B, C (GHz): 3.64009, 1.29227, 1.03785
Dipole moment mu (Debye): 4.357
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1141.1456
Zero-point vibrational energy (Hartree): 0.135528
Internal energy at 0 K (Hartree): -417.983217
Internal energy at 298.15 K (Hartree): -417.975219
Enthalpy at 298.15 K (Hartree): -417.974275
Free energy at 298.15 K (Hartree): -418.015981
Heat capacity at 298.15 K (cal/mol K): 30.253
Atomization energy at 0 K (kcal/mol): -1674.2567629001
Atomization energy at 298.15 K (kcal/mol): -1684.34710762
Atomization enthalpy at 298.15 K (kcal/mol): -1693.830023628
Atomization free energy at 298.15 K (kcal/mol): -1558.3163175331