Molecule SMILES: C1C2N1CC1C3CC21C3
Rotational constants A, B, C (GHz): 3.51599, 1.64562, 1.48599
Dipole moment mu (Debye): 1.3713
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 959.1025
Zero-point vibrational energy (Hartree): 0.174943
Internal energy at 0 K (Hartree): -365.916934
Internal energy at 298.15 K (Hartree): -365.910586
Enthalpy at 298.15 K (Hartree): -365.909642
Free energy at 298.15 K (Hartree): -365.94717
Heat capacity at 298.15 K (cal/mol K): 28.048
Atomization energy at 0 K (kcal/mol): -1917.600988046
Atomization energy at 298.15 K (kcal/mol): -1931.3936358661
Atomization enthalpy at 298.15 K (kcal/mol): -1942.655539889
Atomization free energy at 298.15 K (kcal/mol): -1780.5818878601