Molecule SMILES: CCC(C)(C#N)C(C)O
Rotational constants A, B, C (GHz): 2.0118, 1.36606, 1.03394
Dipole moment mu (Debye): 4.739
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2817
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 1291.438
Zero-point vibrational energy (Hartree): 0.191264
Internal energy at 0 K (Hartree): -404.371912
Internal energy at 298.15 K (Hartree): -404.360762
Enthalpy at 298.15 K (Hartree): -404.359818
Free energy at 298.15 K (Hartree): -404.407582
Heat capacity at 298.15 K (cal/mol K): 40.647
Atomization energy at 0 K (kcal/mol): -2066.085305171
Atomization energy at 298.15 K (kcal/mol): -2078.6411327521
Atomization enthalpy at 298.15 K (kcal/mol): -2091.089028785
Atomization free energy at 298.15 K (kcal/mol): -1918.8491034471