Molecule SMILES: OCC(C#C)C1CN1
Rotational constants A, B, C (GHz): 3.14534, 1.52784, 1.15671
Dipole moment mu (Debye): 1.7245
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1042.7296
Zero-point vibrational energy (Hartree): 0.141299
Internal energy at 0 K (Hartree): -363.790928
Internal energy at 298.15 K (Hartree): -363.782351
Enthalpy at 298.15 K (Hartree): -363.781407
Free energy at 298.15 K (Hartree): -363.824125
Heat capacity at 298.15 K (cal/mol K): 31.341
Atomization energy at 0 K (kcal/mol): -1606.0459070911
Atomization energy at 298.15 K (kcal/mol): -1615.7729241001
Atomization enthalpy at 298.15 K (kcal/mol): -1625.256467617
Atomization free energy at 298.15 K (kcal/mol): -1493.1269175591