Molecule SMILES: CCC1C(CC)N1C
Rotational constants A, B, C (GHz): 3.4933, 1.2036, 1.0771
Dipole moment mu (Debye): 1.3493
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1255.3988
Zero-point vibrational energy (Hartree): 0.210464
Internal energy at 0 K (Hartree): -330.302606
Internal energy at 298.15 K (Hartree): -330.292603
Enthalpy at 298.15 K (Hartree): -330.291659
Free energy at 298.15 K (Hartree): -330.337351
Heat capacity at 298.15 K (cal/mol K): 36.385
Atomization energy at 0 K (kcal/mol): -2062.7764502141
Atomization energy at 298.15 K (kcal/mol): -2076.9405833621
Atomization enthalpy at 298.15 K (kcal/mol): -2089.982102909
Atomization free energy at 298.15 K (kcal/mol): -1910.9719829701