Molecule SMILES: OC1C=CCC1CC#C
Rotational constants A, B, C (GHz): 3.17609, 1.0921, 0.87439
Dipole moment mu (Debye): 1.6624
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1321.3997
Zero-point vibrational energy (Hartree): 0.158729
Internal energy at 0 K (Hartree): -385.865176
Internal energy at 298.15 K (Hartree): -385.856226
Enthalpy at 298.15 K (Hartree): -385.855282
Free energy at 298.15 K (Hartree): -385.899063
Heat capacity at 298.15 K (cal/mol K): 34.042
Atomization energy at 0 K (kcal/mol): -1897.3933157191
Atomization energy at 298.15 K (kcal/mol): -1908.664632377
Atomization enthalpy at 298.15 K (kcal/mol): -1919.333540395
Atomization free energy at 298.15 K (kcal/mol): -1769.402815025