Molecule SMILES: CC(=N)OCC1COC1
Rotational constants A, B, C (GHz): 4.4789, 0.73638, 0.67913
Dipole moment mu (Debye): 2.6074
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1682.3836
Zero-point vibrational energy (Hartree): 0.169945
Internal energy at 0 K (Hartree): -440.271356
Internal energy at 298.15 K (Hartree): -440.261569
Enthalpy at 298.15 K (Hartree): -440.260625
Free energy at 298.15 K (Hartree): -440.308049
Heat capacity at 298.15 K (cal/mol K): 33.778
Atomization energy at 0 K (kcal/mol): -1866.6522773181
Atomization energy at 298.15 K (kcal/mol): -1878.285666669
Atomization enthalpy at 298.15 K (kcal/mol): -1889.547570692
Atomization free energy at 298.15 K (kcal/mol): -1733.172955401