Molecule SMILES: OCC1=CCC(C1)C#C
Rotational constants A, B, C (GHz): 5.08077, 0.81124, 0.72713
Dipole moment mu (Debye): 1.822
Isotropic polarizability alpha (Bohr^3): 84.47
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1534.9214
Zero-point vibrational energy (Hartree): 0.158133
Internal energy at 0 K (Hartree): -385.864774
Internal energy at 298.15 K (Hartree): -385.855448
Enthalpy at 298.15 K (Hartree): -385.854503
Free energy at 298.15 K (Hartree): -385.899203
Heat capacity at 298.15 K (cal/mol K): 34.509
Atomization energy at 0 K (kcal/mol): -1897.1410571011
Atomization energy at 298.15 K (kcal/mol): -1908.1764303751
Atomization enthalpy at 298.15 K (kcal/mol): -1918.844710884
Atomization free energy at 298.15 K (kcal/mol): -1769.490666285