Molecule SMILES: CC1CC(CO1)N1CC1
Rotational constants A, B, C (GHz): 3.80756, 1.00758, 0.88235
Dipole moment mu (Debye): 2.1166
Isotropic polarizability alpha (Bohr^3): 83.21
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1398.0812
Zero-point vibrational energy (Hartree): 0.194612
Internal energy at 0 K (Hartree): -404.326381
Internal energy at 298.15 K (Hartree): -404.317333
Enthalpy at 298.15 K (Hartree): -404.316389
Free energy at 298.15 K (Hartree): -404.361091
Heat capacity at 298.15 K (cal/mol K): 33.874
Atomization energy at 0 K (kcal/mol): -2037.5141928921
Atomization energy at 298.15 K (kcal/mol): -2051.3890443911
Atomization enthalpy at 298.15 K (kcal/mol): -2063.836940424
Atomization free energy at 298.15 K (kcal/mol): -1889.6755825281