Molecule SMILES: OC1CCCC2CN2C1
Rotational constants A, B, C (GHz): 2.4878, 1.44975, 1.00323
Dipole moment mu (Debye): 2.1214
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1224.9456
Zero-point vibrational energy (Hartree): 0.196526
Internal energy at 0 K (Hartree): -404.329341
Internal energy at 298.15 K (Hartree): -404.321005
Enthalpy at 298.15 K (Hartree): -404.32006
Free energy at 298.15 K (Hartree): -404.361742
Heat capacity at 298.15 K (cal/mol K): 33.689
Atomization energy at 0 K (kcal/mol): -2039.3716195321
Atomization energy at 298.15 K (kcal/mol): -2053.6932574391
Atomization enthalpy at 298.15 K (kcal/mol): -2066.140525963
Atomization free energy at 298.15 K (kcal/mol): -1890.084090887