Molecule SMILES: CN1C2C3(CC3)CC12C
Rotational constants A, B, C (GHz): 2.66555, 1.44116, 1.14274
Dipole moment mu (Debye): 0.9654
Isotropic polarizability alpha (Bohr^3): 87.62
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0911
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1186.376
Zero-point vibrational energy (Hartree): 0.193145
Internal energy at 0 K (Hartree): -367.156622
Internal energy at 298.15 K (Hartree): -367.147559
Enthalpy at 298.15 K (Hartree): -367.146614
Free energy at 298.15 K (Hartree): -367.189721
Heat capacity at 298.15 K (cal/mol K): 35.589
Atomization energy at 0 K (kcal/mol): -2067.664745324
Atomization energy at 298.15 K (kcal/mol): -2081.5308116971
Atomization enthalpy at 298.15 K (kcal/mol): -2093.978080221
Atomization free energy at 298.15 K (kcal/mol): -1919.071241633