Molecule SMILES: CCC(C)(COC)C#N
Rotational constants A, B, C (GHz): 2.50624, 1.01718, 0.88754
Dipole moment mu (Debye): 4.4508
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1464.4597
Zero-point vibrational energy (Hartree): 0.191335
Internal energy at 0 K (Hartree): -404.362117
Internal energy at 298.15 K (Hartree): -404.350925
Enthalpy at 298.15 K (Hartree): -404.349981
Free energy at 298.15 K (Hartree): -404.398581
Heat capacity at 298.15 K (cal/mol K): 39.377
Atomization energy at 0 K (kcal/mol): -2059.9388545161
Atomization energy at 298.15 K (kcal/mol): -2072.4683267191
Atomization enthalpy at 298.15 K (kcal/mol): -2084.916222752
Atomization free energy at 298.15 K (kcal/mol): -1913.200894938