Molecule SMILES: C1CCN(C1)C(=O)CO
Rotational constants A, B, C (GHz): 3.91213, 0.97658, 0.80778
Dipole moment mu (Debye): 5.0292
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1417.5544
Zero-point vibrational energy (Hartree): 0.172319
Internal energy at 0 K (Hartree): -440.329379
Internal energy at 298.15 K (Hartree): -440.320403
Enthalpy at 298.15 K (Hartree): -440.319459
Free energy at 298.15 K (Hartree): -440.363815
Heat capacity at 298.15 K (cal/mol K): 32.792
Atomization energy at 0 K (kcal/mol): -1903.062232025
Atomization energy at 298.15 K (kcal/mol): -1915.204531175
Atomization enthalpy at 298.15 K (kcal/mol): -1926.466435198
Atomization free energy at 298.15 K (kcal/mol): -1768.166622295