Molecule SMILES: COC1CC(N)C(=O)O1
Rotational constants A, B, C (GHz): 2.47491, 1.3839, 1.17165
Dipole moment mu (Debye): 3.018
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1131.4275
Zero-point vibrational energy (Hartree): 0.148467
Internal energy at 0 K (Hartree): -476.258198
Internal energy at 298.15 K (Hartree): -476.249421
Enthalpy at 298.15 K (Hartree): -476.248477
Free energy at 298.15 K (Hartree): -476.291953
Heat capacity at 298.15 K (cal/mol K): 32.106
Atomization energy at 0 K (kcal/mol): -1722.0622810471
Atomization energy at 298.15 K (kcal/mol): -1732.5517214911
Atomization enthalpy at 298.15 K (kcal/mol): -1742.627633504
Atomization free energy at 298.15 K (kcal/mol): -1599.854275788