Molecule SMILES: CC1N2CC3C1(C)C23C
Rotational constants A, B, C (GHz): 2.27419, 1.73232, 1.3368
Dipole moment mu (Debye): 1.6807
Isotropic polarizability alpha (Bohr^3): 86.27
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1105.1268
Zero-point vibrational energy (Hartree): 0.193492
Internal energy at 0 K (Hartree): -367.155228
Internal energy at 298.15 K (Hartree): -367.146081
Enthalpy at 298.15 K (Hartree): -367.145137
Free energy at 298.15 K (Hartree): -367.188335
Heat capacity at 298.15 K (cal/mol K): 35.428
Atomization energy at 0 K (kcal/mol): -2066.789997778
Atomization energy at 298.15 K (kcal/mol): -2080.603353395
Atomization enthalpy at 298.15 K (kcal/mol): -2093.051249428
Atomization free energy at 298.15 K (kcal/mol): -1918.201514159