Molecule SMILES: C1COC(=O)NC=N1
Rotational constants A, B, C (GHz): 3.825, 2.01476, 1.39522
Dipole moment mu (Debye): 2.3958
Isotropic polarizability alpha (Bohr^3): 60.38
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 836.5582
Zero-point vibrational energy (Hartree): 0.11005
Internal energy at 0 K (Hartree): -415.90289
Internal energy at 298.15 K (Hartree): -415.896256
Enthalpy at 298.15 K (Hartree): -415.895311
Free energy at 298.15 K (Hartree): -415.934029
Heat capacity at 298.15 K (cal/mol K): 24.436
Atomization energy at 0 K (kcal/mol): -1391.365665556
Atomization energy at 298.15 K (kcal/mol): -1399.645019302
Atomization enthalpy at 298.15 K (kcal/mol): -1407.348947295
Atomization free energy at 298.15 K (kcal/mol): -1296.647574569