Molecule SMILES: CN1CC1C12CC(C1)C2
Rotational constants A, B, C (GHz): 3.29245, 1.22714, 1.11191
Dipole moment mu (Debye): 1.1842
Isotropic polarizability alpha (Bohr^3): 86.95
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1205.2528
Zero-point vibrational energy (Hartree): 0.195296
Internal energy at 0 K (Hartree): -367.126916
Internal energy at 298.15 K (Hartree): -367.118597
Enthalpy at 298.15 K (Hartree): -367.117653
Free energy at 298.15 K (Hartree): -367.160184
Heat capacity at 298.15 K (cal/mol K): 32.867
Atomization energy at 0 K (kcal/mol): -2049.02396297
Atomization energy at 298.15 K (kcal/mol): -2063.3568960391
Atomization enthalpy at 298.15 K (kcal/mol): -2075.804792072
Atomization free energy at 298.15 K (kcal/mol): -1900.5365083