Molecule SMILES: C1COC(O1)CCC#N
Rotational constants A, B, C (GHz): 5.53132, 0.72376, 0.67441
Dipole moment mu (Debye): 5.2974
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1619.4424
Zero-point vibrational energy (Hartree): 0.148067
Internal energy at 0 K (Hartree): -439.103699
Internal energy at 298.15 K (Hartree): -439.09479
Enthalpy at 298.15 K (Hartree): -439.093845
Free energy at 298.15 K (Hartree): -439.139107
Heat capacity at 298.15 K (cal/mol K): 30.946
Atomization energy at 0 K (kcal/mol): -1761.7886208191
Atomization energy at 298.15 K (kcal/mol): -1772.195857584
Atomization enthalpy at 298.15 K (kcal/mol): -1782.271142088
Atomization free energy at 298.15 K (kcal/mol): -1640.873911609