Molecule SMILES: CCN1CC1(CO)CO
Rotational constants A, B, C (GHz): 2.92503, 0.95767, 0.82504
Dipole moment mu (Debye): 2.1874
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1489.1609
Zero-point vibrational energy (Hartree): 0.192424
Internal energy at 0 K (Hartree): -441.44387
Internal energy at 298.15 K (Hartree): -441.433351
Enthalpy at 298.15 K (Hartree): -441.432407
Free energy at 298.15 K (Hartree): -441.479521
Heat capacity at 298.15 K (cal/mol K): 38.426
Atomization energy at 0 K (kcal/mol): -1974.56374503
Atomization energy at 298.15 K (kcal/mol): -1987.5149032811
Atomization enthalpy at 298.15 K (kcal/mol): -1999.962799314
Atomization free energy at 298.15 K (kcal/mol): -1827.059596963