Molecule SMILES: COC(=O)C1(CO)CN1
Rotational constants A, B, C (GHz): 2.56586, 1.24805, 1.00307
Dipole moment mu (Debye): 3.5532
Isotropic polarizability alpha (Bohr^3): 69.04
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1237.7485
Zero-point vibrational energy (Hartree): 0.146719
Internal energy at 0 K (Hartree): -476.21997
Internal energy at 298.15 K (Hartree): -476.210357
Enthalpy at 298.15 K (Hartree): -476.209413
Free energy at 298.15 K (Hartree): -476.255147
Heat capacity at 298.15 K (cal/mol K): 33.865
Atomization energy at 0 K (kcal/mol): -1698.0738669951
Atomization energy at 298.15 K (kcal/mol): -1708.038709915
Atomization enthalpy at 298.15 K (kcal/mol): -1718.114621928
Atomization free energy at 298.15 K (kcal/mol): -1576.758179534