Molecule SMILES: CCOCC(C)CC#N
Rotational constants A, B, C (GHz): 5.49155, 0.57171, 0.54501
Dipole moment mu (Debye): 4.7059
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 2049.5189
Zero-point vibrational energy (Hartree): 0.191821
Internal energy at 0 K (Hartree): -404.368236
Internal energy at 298.15 K (Hartree): -404.357198
Enthalpy at 298.15 K (Hartree): -404.356254
Free energy at 298.15 K (Hartree): -404.405488
Heat capacity at 298.15 K (cal/mol K): 38.294
Atomization energy at 0 K (kcal/mol): -2063.7785820871
Atomization energy at 298.15 K (kcal/mol): -2076.404690676
Atomization enthalpy at 298.15 K (kcal/mol): -2088.852586709
Atomization free energy at 298.15 K (kcal/mol): -1917.535099601