Molecule SMILES: CC1OC(=O)COC1=N
Rotational constants A, B, C (GHz): 2.79235, 1.46179, 1.14492
Dipole moment mu (Debye): 2.6113
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1070.2116
Zero-point vibrational energy (Hartree): 0.124512
Internal energy at 0 K (Hartree): -475.064657
Internal energy at 298.15 K (Hartree): -475.056495
Enthalpy at 298.15 K (Hartree): -475.055551
Free energy at 298.15 K (Hartree): -475.09774
Heat capacity at 298.15 K (cal/mol K): 29.928
Atomization energy at 0 K (kcal/mol): -1600.9561815921
Atomization energy at 298.15 K (kcal/mol): -1610.054434583
Atomization enthalpy at 298.15 K (kcal/mol): -1618.944354586
Atomization free energy at 298.15 K (kcal/mol): -1491.697452057