Molecule SMILES: COC1OC(=O)NC=C1
Rotational constants A, B, C (GHz): 2.59368, 1.5263, 1.06804
Dipole moment mu (Debye): 3.4749
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1112.6963
Zero-point vibrational energy (Hartree): 0.124843
Internal energy at 0 K (Hartree): -475.066978
Internal energy at 298.15 K (Hartree): -475.058715
Enthalpy at 298.15 K (Hartree): -475.057771
Free energy at 298.15 K (Hartree): -475.100439
Heat capacity at 298.15 K (cal/mol K): 30.019
Atomization energy at 0 K (kcal/mol): -1602.4126299811
Atomization energy at 298.15 K (kcal/mol): -1611.447504563
Atomization enthalpy at 298.15 K (kcal/mol): -1620.337424566
Atomization free energy at 298.15 K (kcal/mol): -1493.391098848