Molecule SMILES: CCOC(C)C#N
Rotational constants A, B, C (GHz): 4.97699, 1.45458, 1.19971
Dipole moment mu (Debye): 4.5961
Isotropic polarizability alpha (Bohr^3): 62.32
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 997.2425
Zero-point vibrational energy (Hartree): 0.134689
Internal energy at 0 K (Hartree): -325.785038
Internal energy at 298.15 K (Hartree): -325.776569
Enthalpy at 298.15 K (Hartree): -325.775625
Free energy at 298.15 K (Hartree): -325.818481
Heat capacity at 298.15 K (cal/mol K): 28.799
Atomization energy at 0 K (kcal/mol): -1506.197930029
Atomization energy at 298.15 K (kcal/mol): -1515.103537757
Atomization enthalpy at 298.15 K (kcal/mol): -1523.994712778
Atomization free energy at 298.15 K (kcal/mol): -1402.560426116