Molecule SMILES: OCCNC(=O)C1CO1
Rotational constants A, B, C (GHz): 2.71463, 0.96652, 0.76943
Dipole moment mu (Debye): 2.2665
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1474.0078
Zero-point vibrational energy (Hartree): 0.14672
Internal energy at 0 K (Hartree): -476.222223
Internal energy at 298.15 K (Hartree): -476.212655
Enthalpy at 298.15 K (Hartree): -476.21171
Free energy at 298.15 K (Hartree): -476.258093
Heat capacity at 298.15 K (cal/mol K): 33.464
Atomization energy at 0 K (kcal/mol): -1699.487644772
Atomization energy at 298.15 K (kcal/mol): -1709.480725597
Atomization enthalpy at 298.15 K (kcal/mol): -1719.556010101
Atomization free energy at 298.15 K (kcal/mol): -1578.606821048