Molecule SMILES: CC12CCCC1N1CC21
Rotational constants A, B, C (GHz): 2.1333, 1.99885, 1.46723
Dipole moment mu (Debye): 1.7037
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1030.2274
Zero-point vibrational energy (Hartree): 0.196485
Internal energy at 0 K (Hartree): -367.180936
Internal energy at 298.15 K (Hartree): -367.173014
Enthalpy at 298.15 K (Hartree): -367.17207
Free energy at 298.15 K (Hartree): -367.212843
Heat capacity at 298.15 K (cal/mol K): 32.487
Atomization energy at 0 K (kcal/mol): -2082.92199915
Atomization energy at 298.15 K (kcal/mol): -2097.5040532921
Atomization enthalpy at 298.15 K (kcal/mol): -2109.951949325
Atomization free energy at 298.15 K (kcal/mol): -1933.5805047311