Molecule SMILES: C#CCN1C2C3OC2C13
Rotational constants A, B, C (GHz): 5.46901, 1.01169, 0.97457
Dipole moment mu (Debye): 1.1444
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1201.5085
Zero-point vibrational energy (Hartree): 0.12223
Internal energy at 0 K (Hartree): -400.576986
Internal energy at 298.15 K (Hartree): -400.569516
Enthalpy at 298.15 K (Hartree): -400.568572
Free energy at 298.15 K (Hartree): -400.60932
Heat capacity at 298.15 K (cal/mol K): 29.074
Atomization energy at 0 K (kcal/mol): -1568.289945579
Atomization energy at 298.15 K (kcal/mol): -1577.8236898161
Atomization enthalpy at 298.15 K (kcal/mol): -1586.713609819
Atomization free energy at 298.15 K (kcal/mol): -1459.0732591471