Molecule SMILES: CC1N2C3CC(C3)C12C
Rotational constants A, B, C (GHz): 2.2895, 1.95721, 1.39348
Dipole moment mu (Debye): 1.4191
Isotropic polarizability alpha (Bohr^3): 85.64
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1046.6462
Zero-point vibrational energy (Hartree): 0.195939
Internal energy at 0 K (Hartree): -367.15541
Internal energy at 298.15 K (Hartree): -367.147362
Enthalpy at 298.15 K (Hartree): -367.146418
Free energy at 298.15 K (Hartree): -367.187367
Heat capacity at 298.15 K (cal/mol K): 33.069
Atomization energy at 0 K (kcal/mol): -2066.904204416
Atomization energy at 298.15 K (kcal/mol): -2081.407192424
Atomization enthalpy at 298.15 K (kcal/mol): -2093.855088457
Atomization free energy at 298.15 K (kcal/mol): -1917.594085447