Molecule SMILES: CC(=N)OC1COC1=N
Rotational constants A, B, C (GHz): 3.55661, 1.0239, 0.86109
Dipole moment mu (Debye): 2.937
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1340.2668
Zero-point vibrational energy (Hartree): 0.135134
Internal energy at 0 K (Hartree): -455.14643
Internal energy at 298.15 K (Hartree): -455.137483
Enthalpy at 298.15 K (Hartree): -455.136539
Free energy at 298.15 K (Hartree): -455.181193
Heat capacity at 298.15 K (cal/mol K): 31.617
Atomization energy at 0 K (kcal/mol): -1639.9985365541
Atomization energy at 298.15 K (kcal/mol): -1649.492747724
Atomization enthalpy at 298.15 K (kcal/mol): -1658.975663732
Atomization free energy at 298.15 K (kcal/mol): -1525.056458006