Molecule SMILES: OCC12CN1C(C2)C#C
Rotational constants A, B, C (GHz): 2.53679, 1.35915, 1.05876
Dipole moment mu (Debye): 1.8215
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1173.3133
Zero-point vibrational energy (Hartree): 0.146604
Internal energy at 0 K (Hartree): -401.861065
Internal energy at 298.15 K (Hartree): -401.8524
Enthalpy at 298.15 K (Hartree): -401.851456
Free energy at 298.15 K (Hartree): -401.894549
Heat capacity at 298.15 K (cal/mol K): 33.103
Atomization energy at 0 K (kcal/mol): -1746.209454876
Atomization energy at 298.15 K (kcal/mol): -1756.770431346
Atomization enthalpy at 298.15 K (kcal/mol): -1766.846343359
Atomization free energy at 298.15 K (kcal/mol): -1624.343442022