Molecule SMILES: CN1CC11C2CC1(C)C2
Rotational constants A, B, C (GHz): 2.70434, 1.41366, 1.28347
Dipole moment mu (Debye): 0.9181
Isotropic polarizability alpha (Bohr^3): 87.74
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0961
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1144.0077
Zero-point vibrational energy (Hartree): 0.19373
Internal energy at 0 K (Hartree): -367.134472
Internal energy at 298.15 K (Hartree): -367.125693
Enthalpy at 298.15 K (Hartree): -367.124748
Free energy at 298.15 K (Hartree): -367.167289
Heat capacity at 298.15 K (cal/mol K): 34.685
Atomization energy at 0 K (kcal/mol): -2053.765420974
Atomization energy at 298.15 K (kcal/mol): -2067.8096999031
Atomization enthalpy at 298.15 K (kcal/mol): -2080.256968427
Atomization free energy at 298.15 K (kcal/mol): -1904.994959745