Molecule SMILES: CC(CCCO)CC#N
Rotational constants A, B, C (GHz): 5.48973, 0.52124, 0.49821
Dipole moment mu (Debye): 4.8642
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 2162.7936
Zero-point vibrational energy (Hartree): 0.192327
Internal energy at 0 K (Hartree): -404.369063
Internal energy at 298.15 K (Hartree): -404.357975
Enthalpy at 298.15 K (Hartree): -404.357031
Free energy at 298.15 K (Hartree): -404.40639
Heat capacity at 298.15 K (cal/mol K): 38.702
Atomization energy at 0 K (kcal/mol): -2064.29753203
Atomization energy at 298.15 K (kcal/mol): -2076.8922651691
Atomization enthalpy at 298.15 K (kcal/mol): -2089.340161202
Atomization free energy at 298.15 K (kcal/mol): -1918.101112719