Molecule SMILES: NC(=O)CC1COC1=N
Rotational constants A, B, C (GHz): 3.32188, 1.08404, 0.84911
Dipole moment mu (Debye): 3.385
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1295.4459
Zero-point vibrational energy (Hartree): 0.136796
Internal energy at 0 K (Hartree): -455.181572
Internal energy at 298.15 K (Hartree): -455.173013
Enthalpy at 298.15 K (Hartree): -455.172069
Free energy at 298.15 K (Hartree): -455.215639
Heat capacity at 298.15 K (cal/mol K): 31.42
Atomization energy at 0 K (kcal/mol): -1662.0504578321
Atomization energy at 298.15 K (kcal/mol): -1671.788142494
Atomization enthalpy at 298.15 K (kcal/mol): -1681.271058502
Atomization free energy at 298.15 K (kcal/mol): -1546.67163302