Molecule SMILES: C1CC1(c2nnon2)N
Rotational constants A, B, C (GHz): 3.7558, 1.29752, 1.04922
Dipole moment mu (Debye): 2.0281
Isotropic polarizability alpha (Bohr^3): 66.97
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0716
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1096.8548
Zero-point vibrational energy (Hartree): 0.112747
Internal energy at 0 K (Hartree): -450.05151
Internal energy at 298.15 K (Hartree): -450.043808
Enthalpy at 298.15 K (Hartree): -450.042864
Free energy at 298.15 K (Hartree): -450.084897
Heat capacity at 298.15 K (cal/mol K): 28.592
Atomization energy at 0 K (kcal/mol): -1419.902892349
Atomization energy at 298.15 K (kcal/mol): -1428.400619227
Atomization enthalpy at 298.15 K (kcal/mol): -1436.697543225
Atomization free energy at 298.15 K (kcal/mol): -1317.108133023