Molecule SMILES: CCC(CCCO)C#N
Rotational constants A, B, C (GHz): 3.1933, 0.66122, 0.57399
Dipole moment mu (Debye): 4.6854
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1961.8865
Zero-point vibrational energy (Hartree): 0.192459
Internal energy at 0 K (Hartree): -404.369871
Internal energy at 298.15 K (Hartree): -404.358712
Enthalpy at 298.15 K (Hartree): -404.357768
Free energy at 298.15 K (Hartree): -404.407205
Heat capacity at 298.15 K (cal/mol K): 38.738
Atomization energy at 0 K (kcal/mol): -2064.8045593021
Atomization energy at 298.15 K (kcal/mol): -2077.3547393021
Atomization enthalpy at 298.15 K (kcal/mol): -2089.802635335
Atomization free energy at 298.15 K (kcal/mol): -1918.612532554