Molecule SMILES: CCC1N2CC2C11CC1
Rotational constants A, B, C (GHz): 2.49715, 1.40449, 1.07605
Dipole moment mu (Debye): 1.5001
Isotropic polarizability alpha (Bohr^3): 86.11
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1232.1374
Zero-point vibrational energy (Hartree): 0.194217
Internal energy at 0 K (Hartree): -367.154095
Internal energy at 298.15 K (Hartree): -367.145263
Enthalpy at 298.15 K (Hartree): -367.144319
Free energy at 298.15 K (Hartree): -367.18749
Heat capacity at 298.15 K (cal/mol K): 34.455
Atomization energy at 0 K (kcal/mol): -2066.079030081
Atomization energy at 298.15 K (kcal/mol): -2080.0900510331
Atomization enthalpy at 298.15 K (kcal/mol): -2092.537947066
Atomization free energy at 298.15 K (kcal/mol): -1917.671269054