Molecule SMILES: CC1(CC1)c2ccno2
Rotational constants A, B, C (GHz): 3.56908, 1.30389, 1.03951
Dipole moment mu (Debye): 3.1361
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1159.2038
Zero-point vibrational energy (Hartree): 0.148152
Internal energy at 0 K (Hartree): -401.940895
Internal energy at 298.15 K (Hartree): -401.932907
Enthalpy at 298.15 K (Hartree): -401.931963
Free energy at 298.15 K (Hartree): -401.973645
Heat capacity at 298.15 K (cal/mol K): 30.628
Atomization energy at 0 K (kcal/mol): -1796.3034983461
Atomization energy at 298.15 K (kcal/mol): -1807.2892984091
Atomization enthalpy at 298.15 K (kcal/mol): -1817.365210422
Atomization free energy at 298.15 K (kcal/mol): -1673.9768938861