Molecule SMILES: OCC12CN(C1)C2C#C
Rotational constants A, B, C (GHz): 2.70169, 1.29773, 1.03629
Dipole moment mu (Debye): 2.9438
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1184.3436
Zero-point vibrational energy (Hartree): 0.146667
Internal energy at 0 K (Hartree): -401.82179
Internal energy at 298.15 K (Hartree): -401.813153
Enthalpy at 298.15 K (Hartree): -401.812209
Free energy at 298.15 K (Hartree): -401.855247
Heat capacity at 298.15 K (cal/mol K): 32.768
Atomization energy at 0 K (kcal/mol): -1721.564038901
Atomization energy at 298.15 K (kcal/mol): -1732.1425856231
Atomization enthalpy at 298.15 K (kcal/mol): -1742.218497636
Atomization free energy at 298.15 K (kcal/mol): -1599.681083304