Molecule SMILES: OCC1COCC1C#N
Rotational constants A, B, C (GHz): 1.89244, 1.58193, 0.92827
Dipole moment mu (Debye): 1.9322
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1228.5467
Zero-point vibrational energy (Hartree): 0.148677
Internal energy at 0 K (Hartree): -439.093535
Internal energy at 298.15 K (Hartree): -439.084688
Enthalpy at 298.15 K (Hartree): -439.083743
Free energy at 298.15 K (Hartree): -439.128008
Heat capacity at 298.15 K (cal/mol K): 31.825
Atomization energy at 0 K (kcal/mol): -1755.410619343
Atomization energy at 298.15 K (kcal/mol): -1765.856761666
Atomization enthalpy at 298.15 K (kcal/mol): -1775.93204617
Atomization free energy at 298.15 K (kcal/mol): -1633.9091892181