Molecule SMILES: CCC(O)CCCC#N
Rotational constants A, B, C (GHz): 5.75642, 0.51453, 0.49099
Dipole moment mu (Debye): 5.1281
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 2223.574
Zero-point vibrational energy (Hartree): 0.192282
Internal energy at 0 K (Hartree): -404.375656
Internal energy at 298.15 K (Hartree): -404.364641
Enthalpy at 298.15 K (Hartree): -404.363697
Free energy at 298.15 K (Hartree): -404.412864
Heat capacity at 298.15 K (cal/mol K): 38.743
Atomization energy at 0 K (kcal/mol): -2068.4346988671
Atomization energy at 298.15 K (kcal/mol): -2081.075240163
Atomization enthalpy at 298.15 K (kcal/mol): -2093.523136196
Atomization free energy at 298.15 K (kcal/mol): -1922.163605985