Molecule SMILES: CC(=N)OC1COC1
Rotational constants A, B, C (GHz): 5.19154, 1.21498, 1.07934
Dipole moment mu (Debye): 2.8654
Isotropic polarizability alpha (Bohr^3): 65.67
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1110.0009
Zero-point vibrational energy (Hartree): 0.1414
Internal energy at 0 K (Hartree): -400.984655
Internal energy at 298.15 K (Hartree): -400.976294
Enthalpy at 298.15 K (Hartree): -400.97535
Free energy at 298.15 K (Hartree): -401.018568
Heat capacity at 298.15 K (cal/mol K): 29.02
Atomization energy at 0 K (kcal/mol): -1590.935490371
Atomization energy at 298.15 K (kcal/mol): -1600.797421815
Atomization enthalpy at 298.15 K (kcal/mol): -1610.280965332
Atomization free energy at 298.15 K (kcal/mol): -1478.209773611