Molecule SMILES: CC(=O)NC1COC1=N
Rotational constants A, B, C (GHz): 3.56507, 0.98014, 0.8215
Dipole moment mu (Debye): 1.7375
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1379.5993
Zero-point vibrational energy (Hartree): 0.135123
Internal energy at 0 K (Hartree): -455.174544
Internal energy at 298.15 K (Hartree): -455.16519
Enthalpy at 298.15 K (Hartree): -455.164245
Free energy at 298.15 K (Hartree): -455.210869
Heat capacity at 298.15 K (cal/mol K): 32.207
Atomization energy at 0 K (kcal/mol): -1657.6403245801
Atomization energy at 298.15 K (kcal/mol): -1666.8791395871
Atomization enthalpy at 298.15 K (kcal/mol): -1676.361428086
Atomization free energy at 298.15 K (kcal/mol): -1543.6784150901