Molecule SMILES: CC(N1CC1)C1(C)CC1
Rotational constants A, B, C (GHz): 2.64393, 1.25635, 1.00016
Dipole moment mu (Debye): 1.0058
Isotropic polarizability alpha (Bohr^3): 89.57
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1313.2805
Zero-point vibrational energy (Hartree): 0.216372
Internal energy at 0 K (Hartree): -368.369608
Internal energy at 298.15 K (Hartree): -368.359791
Enthalpy at 298.15 K (Hartree): -368.358847
Free energy at 298.15 K (Hartree): -368.40427
Heat capacity at 298.15 K (cal/mol K): 38.112
Atomization energy at 0 K (kcal/mol): -2200.972757284
Atomization energy at 298.15 K (kcal/mol): -2216.142787359
Atomization enthalpy at 298.15 K (kcal/mol): -2229.776675402
Atomization free energy at 298.15 K (kcal/mol): -2039.989088388