Molecule SMILES: CC1CC(C1O)N1CC1
Rotational constants A, B, C (GHz): 3.07443, 1.09179, 0.9043
Dipole moment mu (Debye): 0.6371
Isotropic polarizability alpha (Bohr^3): 83.33
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1371.2288
Zero-point vibrational energy (Hartree): 0.19334
Internal energy at 0 K (Hartree): -404.304443
Internal energy at 298.15 K (Hartree): -404.294873
Enthalpy at 298.15 K (Hartree): -404.293929
Free energy at 298.15 K (Hartree): -404.339031
Heat capacity at 298.15 K (cal/mol K): 35.976
Atomization energy at 0 K (kcal/mol): -2023.7479004501
Atomization energy at 298.15 K (kcal/mol): -2037.2951922511
Atomization enthalpy at 298.15 K (kcal/mol): -2049.743088284
Atomization free energy at 298.15 K (kcal/mol): -1875.832733988