Molecule SMILES: O=C1CC(CC=C1)C#C
Rotational constants A, B, C (GHz): 2.28208, 1.52044, 1.21944
Dipole moment mu (Debye): 3.5926
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 1085.4395
Zero-point vibrational energy (Hartree): 0.135934
Internal energy at 0 K (Hartree): -384.693389
Internal energy at 298.15 K (Hartree): -384.685246
Enthalpy at 298.15 K (Hartree): -384.684302
Free energy at 298.15 K (Hartree): -384.726246
Heat capacity at 298.15 K (cal/mol K): 31.159
Atomization energy at 0 K (kcal/mol): -1789.9380470501
Atomization energy at 298.15 K (kcal/mol): -1799.938657983
Atomization enthalpy at 298.15 K (kcal/mol): -1809.421573991
Atomization free energy at 298.15 K (kcal/mol): -1674.672173858