Molecule SMILES: O=C1CC2(CC#C)CC12
Rotational constants A, B, C (GHz): 4.35124, 0.9537, 0.88332
Dipole moment mu (Debye): 2.9894
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1308.6155
Zero-point vibrational energy (Hartree): 0.134133
Internal energy at 0 K (Hartree): -384.64796
Internal energy at 298.15 K (Hartree): -384.639502
Enthalpy at 298.15 K (Hartree): -384.638558
Free energy at 298.15 K (Hartree): -384.681549
Heat capacity at 298.15 K (cal/mol K): 32.0
Atomization energy at 0 K (kcal/mol): -1761.4309406891
Atomization energy at 298.15 K (kcal/mol): -1771.233886287
Atomization enthalpy at 298.15 K (kcal/mol): -1780.716802295
Atomization free energy at 298.15 K (kcal/mol): -1646.6244040851