Molecule SMILES: CC(C)(C1CO1)N1CC1
Rotational constants A, B, C (GHz): 2.87173, 1.15785, 1.10366
Dipole moment mu (Debye): 1.513
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1246.0698
Zero-point vibrational energy (Hartree): 0.192078
Internal energy at 0 K (Hartree): -404.290701
Internal energy at 298.15 K (Hartree): -404.281007
Enthalpy at 298.15 K (Hartree): -404.280063
Free energy at 298.15 K (Hartree): -404.325257
Heat capacity at 298.15 K (cal/mol K): 36.774
Atomization energy at 0 K (kcal/mol): -2015.1246717721
Atomization energy at 298.15 K (kcal/mol): -2028.5941524571
Atomization enthalpy at 298.15 K (kcal/mol): -2041.04204849
Atomization free energy at 298.15 K (kcal/mol): -1867.1894250221