Molecule SMILES: CC(C)(CCO)N1CC1
Rotational constants A, B, C (GHz): 2.87812, 0.90644, 0.83569
Dipole moment mu (Debye): 2.101
Isotropic polarizability alpha (Bohr^3): 85.98
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1522.3739
Zero-point vibrational energy (Hartree): 0.214708
Internal energy at 0 K (Hartree): -405.510598
Internal energy at 298.15 K (Hartree): -405.49963
Enthalpy at 298.15 K (Hartree): -405.498686
Free energy at 298.15 K (Hartree): -405.5469
Heat capacity at 298.15 K (cal/mol K): 40.54
Atomization energy at 0 K (kcal/mol): -2152.7693984311
Atomization energy at 298.15 K (kcal/mol): -2167.2165381381
Atomization enthalpy at 298.15 K (kcal/mol): -2180.850426181
Atomization free energy at 298.15 K (kcal/mol): -1992.5588206231