Molecule SMILES: OCC1(CC=CC1)C#C
Rotational constants A, B, C (GHz): 2.37085, 1.40963, 1.15848
Dipole moment mu (Debye): 1.2893
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1145.4709
Zero-point vibrational energy (Hartree): 0.158606
Internal energy at 0 K (Hartree): -385.864453
Internal energy at 298.15 K (Hartree): -385.855592
Enthalpy at 298.15 K (Hartree): -385.854647
Free energy at 298.15 K (Hartree): -385.897756
Heat capacity at 298.15 K (cal/mol K): 34.235
Atomization energy at 0 K (kcal/mol): -1896.9396267121
Atomization energy at 298.15 K (kcal/mol): -1908.266791671
Atomization enthalpy at 298.15 K (kcal/mol): -1918.93507218
Atomization free energy at 298.15 K (kcal/mol): -1768.582660762