Molecule SMILES: OCC1CC=CC1C#C
Rotational constants A, B, C (GHz): 2.07053, 1.52608, 0.97234
Dipole moment mu (Debye): 0.7732
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1225.5944
Zero-point vibrational energy (Hartree): 0.158638
Internal energy at 0 K (Hartree): -385.858718
Internal energy at 298.15 K (Hartree): -385.849682
Enthalpy at 298.15 K (Hartree): -385.848738
Free energy at 298.15 K (Hartree): -385.892521
Heat capacity at 298.15 K (cal/mol K): 34.151
Atomization energy at 0 K (kcal/mol): -1893.3408625971
Atomization energy at 298.15 K (kcal/mol): -1904.5582134811
Atomization enthalpy at 298.15 K (kcal/mol): -1915.227121499
Atomization free energy at 298.15 K (kcal/mol): -1765.2976511471