Molecule SMILES: CCOCC(=O)CC#N
Rotational constants A, B, C (GHz): 7.05705, 0.58033, 0.54612
Dipole moment mu (Debye): 6.4475
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1977.446
Zero-point vibrational energy (Hartree): 0.143799
Internal energy at 0 K (Hartree): -439.101467
Internal energy at 298.15 K (Hartree): -439.091007
Enthalpy at 298.15 K (Hartree): -439.090063
Free energy at 298.15 K (Hartree): -439.13906
Heat capacity at 298.15 K (cal/mol K): 34.852
Atomization energy at 0 K (kcal/mol): -1760.3880207311
Atomization energy at 298.15 K (kcal/mol): -1769.821991037
Atomization enthalpy at 298.15 K (kcal/mol): -1779.89790305
Atomization free energy at 298.15 K (kcal/mol): -1640.844418686