Molecule SMILES: CCOCc1cnco1
Rotational constants A, B, C (GHz): 5.83927, 0.73889, 0.66407
Dipole moment mu (Debye): 2.9013
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1666.2776
Zero-point vibrational energy (Hartree): 0.147357
Internal energy at 0 K (Hartree): -439.1068
Internal energy at 298.15 K (Hartree): -439.097814
Enthalpy at 298.15 K (Hartree): -439.09687
Free energy at 298.15 K (Hartree): -439.142521
Heat capacity at 298.15 K (cal/mol K): 30.998
Atomization energy at 0 K (kcal/mol): -1763.7345262281
Atomization energy at 298.15 K (kcal/mol): -1774.0934448001
Atomization enthalpy at 298.15 K (kcal/mol): -1784.169356813
Atomization free energy at 298.15 K (kcal/mol): -1643.0162273351