Molecule SMILES: CCC(C#N)C(C)OC
Rotational constants A, B, C (GHz): 2.29792, 1.11205, 0.79342
Dipole moment mu (Debye): 4.3295
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1507.8014
Zero-point vibrational energy (Hartree): 0.191556
Internal energy at 0 K (Hartree): -404.363897
Internal energy at 298.15 K (Hartree): -404.352749
Enthalpy at 298.15 K (Hartree): -404.351805
Free energy at 298.15 K (Hartree): -404.40071
Heat capacity at 298.15 K (cal/mol K): 39.09
Atomization energy at 0 K (kcal/mol): -2061.055820536
Atomization energy at 298.15 K (kcal/mol): -2073.6129031351
Atomization enthalpy at 298.15 K (kcal/mol): -2086.060799168
Atomization free energy at 298.15 K (kcal/mol): -1914.536861599