Molecule SMILES: CCOC(C)(C)C#N
Rotational constants A, B, C (GHz): 3.16647, 1.2742, 1.14965
Dipole moment mu (Debye): 4.705
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1154.1191
Zero-point vibrational energy (Hartree): 0.162156
Internal energy at 0 K (Hartree): -365.07532
Internal energy at 298.15 K (Hartree): -365.065413
Enthalpy at 298.15 K (Hartree): -365.064469
Free energy at 298.15 K (Hartree): -365.110757
Heat capacity at 298.15 K (cal/mol K): 34.929
Atomization energy at 0 K (kcal/mol): -1784.161826705
Atomization energy at 298.15 K (kcal/mol): -1794.831362232
Atomization enthalpy at 298.15 K (kcal/mol): -1805.500897759
Atomization free energy at 298.15 K (kcal/mol): -1659.277495561