Molecule SMILES: CC1OC(=N)CNC1=O
Rotational constants A, B, C (GHz): 2.8023, 1.42766, 1.11269
Dipole moment mu (Debye): 1.6885
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1102.7488
Zero-point vibrational energy (Hartree): 0.137192
Internal energy at 0 K (Hartree): -455.193759
Internal energy at 298.15 K (Hartree): -455.185362
Enthalpy at 298.15 K (Hartree): -455.184418
Free energy at 298.15 K (Hartree): -455.227089
Heat capacity at 298.15 K (cal/mol K): 31.12
Atomization energy at 0 K (kcal/mol): -1669.697910015
Atomization energy at 298.15 K (kcal/mol): -1679.5372511351
Atomization enthalpy at 298.15 K (kcal/mol): -1689.020167143
Atomization free energy at 298.15 K (kcal/mol): -1553.85661107