Molecule SMILES: O=C1CCCC(C1)C#C
Rotational constants A, B, C (GHz): 2.16946, 1.50623, 1.19247
Dipole moment mu (Debye): 3.0361
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1129.38
Zero-point vibrational energy (Hartree): 0.159558
Internal energy at 0 K (Hartree): -385.897284
Internal energy at 298.15 K (Hartree): -385.888772
Enthalpy at 298.15 K (Hartree): -385.887828
Free energy at 298.15 K (Hartree): -385.930548
Heat capacity at 298.15 K (cal/mol K): 32.789
Atomization energy at 0 K (kcal/mol): -1917.5413746911
Atomization energy at 298.15 K (kcal/mol): -1929.087540291
Atomization enthalpy at 298.15 K (kcal/mol): -1939.756448309
Atomization free energy at 298.15 K (kcal/mol): -1789.15993589