Molecule SMILES: O=C(C#C)C1CCC=C1
Rotational constants A, B, C (GHz): 3.38187, 1.17137, 0.98199
Dipole moment mu (Debye): 2.5519
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 1214.7757
Zero-point vibrational energy (Hartree): 0.135085
Internal energy at 0 K (Hartree): -384.680391
Internal energy at 298.15 K (Hartree): -384.671777
Enthalpy at 298.15 K (Hartree): -384.670833
Free energy at 298.15 K (Hartree): -384.714866
Heat capacity at 298.15 K (cal/mol K): 31.369
Atomization energy at 0 K (kcal/mol): -1781.781685068
Atomization energy at 298.15 K (kcal/mol): -1791.486739262
Atomization enthalpy at 298.15 K (kcal/mol): -1800.96965527
Atomization free energy at 298.15 K (kcal/mol): -1667.531121438