Molecule SMILES: COC(CO)CCC#N
Rotational constants A, B, C (GHz): 2.66193, 0.80738, 0.67459
Dipole moment mu (Debye): 5.5841
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1665.7032
Zero-point vibrational energy (Hartree): 0.169128
Internal energy at 0 K (Hartree): -440.288414
Internal energy at 298.15 K (Hartree): -440.277875
Enthalpy at 298.15 K (Hartree): -440.276931
Free energy at 298.15 K (Hartree): -440.325092
Heat capacity at 298.15 K (cal/mol K): 36.57
Atomization energy at 0 K (kcal/mol): -1877.3563258401
Atomization energy at 298.15 K (kcal/mol): -1888.517828423
Atomization enthalpy at 298.15 K (kcal/mol): -1899.779732446
Atomization free energy at 298.15 K (kcal/mol): -1743.867591288