Molecule SMILES: C(CC#N)COCCO
Rotational constants A, B, C (GHz): 5.57288, 0.47276, 0.4487
Dipole moment mu (Debye): 4.0973
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 2342.1681
Zero-point vibrational energy (Hartree): 0.169351
Internal energy at 0 K (Hartree): -440.28823
Internal energy at 298.15 K (Hartree): -440.277641
Enthalpy at 298.15 K (Hartree): -440.276697
Free energy at 298.15 K (Hartree): -440.325873
Heat capacity at 298.15 K (cal/mol K): 35.974
Atomization energy at 0 K (kcal/mol): -1877.2408641841
Atomization energy at 298.15 K (kcal/mol): -1888.370991317
Atomization enthalpy at 298.15 K (kcal/mol): -1899.63289534
Atomization free energy at 298.15 K (kcal/mol): -1744.357675817