Molecule SMILES: CCC(COC)CC#N
Rotational constants A, B, C (GHz): 2.75776, 0.8207, 0.66967
Dipole moment mu (Debye): 4.6793
Isotropic polarizability alpha (Bohr^3): 84.14
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1704.1294
Zero-point vibrational energy (Hartree): 0.192057
Internal energy at 0 K (Hartree): -404.360052
Internal energy at 298.15 K (Hartree): -404.348975
Enthalpy at 298.15 K (Hartree): -404.348031
Free energy at 298.15 K (Hartree): -404.397483
Heat capacity at 298.15 K (cal/mol K): 38.223
Atomization energy at 0 K (kcal/mol): -2058.6430484311
Atomization energy at 298.15 K (kcal/mol): -2071.244684169
Atomization enthalpy at 298.15 K (kcal/mol): -2083.692580202
Atomization free energy at 298.15 K (kcal/mol): -1912.5118900561