Molecule SMILES: CCOC(C)C(C)C#N
Rotational constants A, B, C (GHz): 3.24019, 0.85147, 0.71097
Dipole moment mu (Debye): 3.976
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1632.0243
Zero-point vibrational energy (Hartree): 0.19134
Internal energy at 0 K (Hartree): -404.371363
Internal energy at 298.15 K (Hartree): -404.360219
Enthalpy at 298.15 K (Hartree): -404.359275
Free energy at 298.15 K (Hartree): -404.408493
Heat capacity at 298.15 K (cal/mol K): 39.172
Atomization energy at 0 K (kcal/mol): -2065.74080273
Atomization energy at 298.15 K (kcal/mol): -2078.300395365
Atomization enthalpy at 298.15 K (kcal/mol): -2090.748291398
Atomization free energy at 298.15 K (kcal/mol): -1919.4207641461