Molecule SMILES: CC1N2C3(C)CC3C12C
Rotational constants A, B, C (GHz): 2.19852, 1.63706, 1.27284
Dipole moment mu (Debye): 1.328
Isotropic polarizability alpha (Bohr^3): 86.79
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1149.8655
Zero-point vibrational energy (Hartree): 0.19245
Internal energy at 0 K (Hartree): -367.133733
Internal energy at 298.15 K (Hartree): -367.124363
Enthalpy at 298.15 K (Hartree): -367.123419
Free energy at 298.15 K (Hartree): -367.167132
Heat capacity at 298.15 K (cal/mol K): 36.618
Atomization energy at 0 K (kcal/mol): -2053.301691823
Atomization energy at 298.15 K (kcal/mol): -2066.9751129331
Atomization enthalpy at 298.15 K (kcal/mol): -2079.423008966
Atomization free energy at 298.15 K (kcal/mol): -1904.896440832