Molecule SMILES: CC1CC11CC2C1N2C
Rotational constants A, B, C (GHz): 3.40724, 1.06201, 1.03151
Dipole moment mu (Debye): 1.1171
Isotropic polarizability alpha (Bohr^3): 88.46
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.0939
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1325.277
Zero-point vibrational energy (Hartree): 0.19325
Internal energy at 0 K (Hartree): -367.148952
Internal energy at 298.15 K (Hartree): -367.139963
Enthalpy at 298.15 K (Hartree): -367.139019
Free energy at 298.15 K (Hartree): -367.182219
Heat capacity at 298.15 K (cal/mol K): 35.214
Atomization energy at 0 K (kcal/mol): -2062.8517512941
Atomization energy at 298.15 K (kcal/mol): -2076.7642533331
Atomization enthalpy at 298.15 K (kcal/mol): -2089.212149366
Atomization free energy at 298.15 K (kcal/mol): -1914.363669115