Molecule SMILES: CC1(CC1)c2c[nH]nn2
Rotational constants A, B, C (GHz): 3.60078, 1.27902, 1.02629
Dipole moment mu (Debye): 3.8983
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1166.5223
Zero-point vibrational energy (Hartree): 0.149124
Internal energy at 0 K (Hartree): -398.124063
Internal energy at 298.15 K (Hartree): -398.116062
Enthalpy at 298.15 K (Hartree): -398.115118
Free energy at 298.15 K (Hartree): -398.156839
Heat capacity at 298.15 K (cal/mol K): 30.699
Atomization energy at 0 K (kcal/mol): -1750.367957019
Atomization energy at 298.15 K (kcal/mol): -1761.3449719561
Atomization enthalpy at 298.15 K (kcal/mol): -1771.420883969
Atomization free energy at 298.15 K (kcal/mol): -1627.6974776271