Molecule SMILES: OCC1(CCC=C1)C#C
Rotational constants A, B, C (GHz): 2.39121, 1.37378, 1.15058
Dipole moment mu (Debye): 1.5683
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1163.1513
Zero-point vibrational energy (Hartree): 0.158589
Internal energy at 0 K (Hartree): -385.863165
Internal energy at 298.15 K (Hartree): -385.854154
Enthalpy at 298.15 K (Hartree): -385.853209
Free energy at 298.15 K (Hartree): -385.896863
Heat capacity at 298.15 K (cal/mol K): 34.329
Atomization energy at 0 K (kcal/mol): -1896.13139512
Atomization energy at 298.15 K (kcal/mol): -1907.364433729
Atomization enthalpy at 298.15 K (kcal/mol): -1918.032714238
Atomization free energy at 298.15 K (kcal/mol): -1768.022295225