Molecule SMILES: CC1(C)C2C3C1CCN23
Rotational constants A, B, C (GHz): 2.74907, 1.6773, 1.48318
Dipole moment mu (Debye): 1.4399
Isotropic polarizability alpha (Bohr^3): 84.21
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1025.2809
Zero-point vibrational energy (Hartree): 0.195879
Internal energy at 0 K (Hartree): -367.184473
Internal energy at 298.15 K (Hartree): -367.176528
Enthalpy at 298.15 K (Hartree): -367.175584
Free energy at 298.15 K (Hartree): -367.216104
Heat capacity at 298.15 K (cal/mol K): 32.962
Atomization energy at 0 K (kcal/mol): -2085.1414984831
Atomization energy at 298.15 K (kcal/mol): -2099.7091199181
Atomization enthalpy at 298.15 K (kcal/mol): -2112.157015951
Atomization free energy at 298.15 K (kcal/mol): -1935.62681158