Molecule SMILES: OCC1COC(C1)C#N
Rotational constants A, B, C (GHz): 4.57407, 0.90019, 0.85244
Dipole moment mu (Debye): 4.9941
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1353.9139
Zero-point vibrational energy (Hartree): 0.148358
Internal energy at 0 K (Hartree): -439.09392
Internal energy at 298.15 K (Hartree): -439.085056
Enthalpy at 298.15 K (Hartree): -439.084112
Free energy at 298.15 K (Hartree): -439.128542
Heat capacity at 298.15 K (cal/mol K): 31.86
Atomization energy at 0 K (kcal/mol): -1755.6522103081
Atomization energy at 298.15 K (kcal/mol): -1766.087684978
Atomization enthalpy at 298.15 K (kcal/mol): -1776.163596991
Atomization free energy at 298.15 K (kcal/mol): -1634.244279024