Molecule SMILES: CCC1C2CN3CC1C23
Rotational constants A, B, C (GHz): 3.20162, 1.33737, 1.22869
Dipole moment mu (Debye): 1.6699
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1142.9119
Zero-point vibrational energy (Hartree): 0.196392
Internal energy at 0 K (Hartree): -367.152515
Internal energy at 298.15 K (Hartree): -367.144638
Enthalpy at 298.15 K (Hartree): -367.143694
Free energy at 298.15 K (Hartree): -367.18498
Heat capacity at 298.15 K (cal/mol K): 31.622
Atomization energy at 0 K (kcal/mol): -2065.087565861
Atomization energy at 298.15 K (kcal/mol): -2079.6978579081
Atomization enthalpy at 298.15 K (kcal/mol): -2092.145753941
Atomization free energy at 298.15 K (kcal/mol): -1916.0962214641