Molecule SMILES: CCC1(CC1)N2CC2
Rotational constants A, B, C (GHz): 3.66041, 1.52469, 1.26892
Dipole moment mu (Debye): 0.9144
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1056.8758
Zero-point vibrational energy (Hartree): 0.188123
Internal energy at 0 K (Hartree): -329.079731
Internal energy at 298.15 K (Hartree): -329.071159
Enthalpy at 298.15 K (Hartree): -329.070215
Free energy at 298.15 K (Hartree): -329.112824
Heat capacity at 298.15 K (cal/mol K): 32.857
Atomization energy at 0 K (kcal/mol): -1923.263001753
Atomization energy at 298.15 K (kcal/mol): -1936.5479947921
Atomization enthalpy at 298.15 K (kcal/mol): -1948.403522329
Atomization free energy at 298.15 K (kcal/mol): -1783.7928514131