Molecule SMILES: OC1CCC2CN2C1
Rotational constants A, B, C (GHz): 3.67284, 1.78616, 1.38106
Dipole moment mu (Debye): 2.3716
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 929.5826
Zero-point vibrational energy (Hartree): 0.1676
Internal energy at 0 K (Hartree): -365.039465
Internal energy at 298.15 K (Hartree): -365.032102
Enthalpy at 298.15 K (Hartree): -365.031158
Free energy at 298.15 K (Hartree): -365.07083
Heat capacity at 298.15 K (cal/mol K): 29.073
Atomization energy at 0 K (kcal/mol): -1761.6624915101
Atomization energy at 298.15 K (kcal/mol): -1773.928409933
Atomization enthalpy at 298.15 K (kcal/mol): -1784.59794546
Atomization free energy at 298.15 K (kcal/mol): -1634.2229437181