Molecule SMILES: CC1N(C)C1(CO)CO
Rotational constants A, B, C (GHz): 2.16238, 1.27669, 1.16524
Dipole moment mu (Debye): 2.416
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1237.2507
Zero-point vibrational energy (Hartree): 0.192579
Internal energy at 0 K (Hartree): -441.445858
Internal energy at 298.15 K (Hartree): -441.435286
Enthalpy at 298.15 K (Hartree): -441.434341
Free energy at 298.15 K (Hartree): -441.481362
Heat capacity at 298.15 K (cal/mol K): 38.658
Atomization energy at 0 K (kcal/mol): -1975.811232922
Atomization energy at 298.15 K (kcal/mol): -1988.7291331961
Atomization enthalpy at 298.15 K (kcal/mol): -2001.17640172
Atomization free energy at 298.15 K (kcal/mol): -1828.214841032