Molecule SMILES: CC(C)N1C2COCC12
Rotational constants A, B, C (GHz): 2.67679, 1.35131, 1.20939
Dipole moment mu (Debye): 0.6901
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1174.0066
Zero-point vibrational energy (Hartree): 0.194429
Internal energy at 0 K (Hartree): -404.326686
Internal energy at 298.15 K (Hartree): -404.317709
Enthalpy at 298.15 K (Hartree): -404.316765
Free energy at 298.15 K (Hartree): -404.360184
Heat capacity at 298.15 K (cal/mol K): 34.384
Atomization energy at 0 K (kcal/mol): -2037.705583137
Atomization energy at 298.15 K (kcal/mol): -2051.624987775
Atomization enthalpy at 298.15 K (kcal/mol): -2064.072883808
Atomization free energy at 298.15 K (kcal/mol): -1889.106431865