Molecule SMILES: C1CC11C2C3CC1CN23
Rotational constants A, B, C (GHz): 3.20299, 1.65261, 1.61252
Dipole moment mu (Debye): 1.6837
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.097
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 948.6328
Zero-point vibrational energy (Hartree): 0.174848
Internal energy at 0 K (Hartree): -365.994546
Internal energy at 298.15 K (Hartree): -365.987943
Enthalpy at 298.15 K (Hartree): -365.986998
Free energy at 298.15 K (Hartree): -366.025129
Heat capacity at 298.15 K (cal/mol K): 28.445
Atomization energy at 0 K (kcal/mol): -1966.3032165541
Atomization energy at 298.15 K (kcal/mol): -1979.9358495791
Atomization enthalpy at 298.15 K (kcal/mol): -1991.197126093
Atomization free energy at 298.15 K (kcal/mol): -1829.5018619911