Molecule SMILES: CC1=CNC(=O)OC1
Rotational constants A, B, C (GHz): 5.25743, 1.52995, 1.21821
Dipole moment mu (Debye): 4.6334
Isotropic polarizability alpha (Bohr^3): 65.1
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 956.1229
Zero-point vibrational energy (Hartree): 0.119915
Internal energy at 0 K (Hartree): -399.85579
Internal energy at 298.15 K (Hartree): -399.848363
Enthalpy at 298.15 K (Hartree): -399.847419
Free energy at 298.15 K (Hartree): -399.887684
Heat capacity at 298.15 K (cal/mol K): 27.063
Atomization energy at 0 K (kcal/mol): -1510.414163
Atomization energy at 298.15 K (kcal/mol): -1519.085082362
Atomization enthalpy at 298.15 K (kcal/mol): -1527.382633869
Atomization free energy at 298.15 K (kcal/mol): -1409.792467341