Molecule SMILES: OCC1(CN1)C#CC#C
Rotational constants A, B, C (GHz): 2.96018, 0.86096, 0.71811
Dipole moment mu (Debye): 1.6919
Isotropic polarizability alpha (Bohr^3): 89.31
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1545.0748
Zero-point vibrational energy (Hartree): 0.122254
Internal energy at 0 K (Hartree): -400.656032
Internal energy at 298.15 K (Hartree): -400.646653
Enthalpy at 298.15 K (Hartree): -400.645709
Free energy at 298.15 K (Hartree): -400.690847
Heat capacity at 298.15 K (cal/mol K): 34.05
Atomization energy at 0 K (kcal/mol): -1617.892021993
Atomization energy at 298.15 K (kcal/mol): -1626.227851549
Atomization enthalpy at 298.15 K (kcal/mol): -1635.117771552
Atomization free energy at 298.15 K (kcal/mol): -1510.23218539