Molecule SMILES: C1CC1N2CC2
Rotational constants A, B, C (GHz): 8.24798, 2.66153, 2.59489
Dipole moment mu (Debye): 1.0782
Isotropic polarizability alpha (Bohr^3): 56.86
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0925
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 568.5492
Zero-point vibrational energy (Hartree): 0.132005
Internal energy at 0 K (Hartree): -250.500016
Internal energy at 298.15 K (Hartree): -250.494143
Enthalpy at 298.15 K (Hartree): -250.493199
Free energy at 298.15 K (Hartree): -250.5293
Heat capacity at 298.15 K (cal/mol K): 22.08
Atomization energy at 0 K (kcal/mol): -1367.867963542
Atomization energy at 298.15 K (kcal/mol): -1377.51403189
Atomization enthalpy at 298.15 K (kcal/mol): -1385.812838415
Atomization free energy at 298.15 K (kcal/mol): -1271.003791775