Molecule SMILES: C1COC(O1)CNC=O
Rotational constants A, B, C (GHz): 3.18962, 1.18296, 1.00588
Dipole moment mu (Debye): 2.1612
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1200.2648
Zero-point vibrational energy (Hartree): 0.148494
Internal energy at 0 K (Hartree): -476.243126
Internal energy at 298.15 K (Hartree): -476.23438
Enthalpy at 298.15 K (Hartree): -476.233436
Free energy at 298.15 K (Hartree): -476.277732
Heat capacity at 298.15 K (cal/mol K): 30.89
Atomization energy at 0 K (kcal/mol): -1712.6044653991
Atomization energy at 298.15 K (kcal/mol): -1723.113358622
Atomization enthalpy at 298.15 K (kcal/mol): -1733.189270635
Atomization free energy at 298.15 K (kcal/mol): -1590.930470299