Molecule SMILES: O=CC1(CC=CC1)C#C
Rotational constants A, B, C (GHz): 2.24013, 1.55923, 1.21449
Dipole moment mu (Debye): 2.1779
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1084.5611
Zero-point vibrational energy (Hartree): 0.134309
Internal energy at 0 K (Hartree): -384.674875
Internal energy at 298.15 K (Hartree): -384.666319
Enthalpy at 298.15 K (Hartree): -384.665375
Free energy at 298.15 K (Hartree): -384.708358
Heat capacity at 298.15 K (cal/mol K): 32.025
Atomization energy at 0 K (kcal/mol): -1778.320345424
Atomization energy at 298.15 K (kcal/mol): -1788.0617951401
Atomization enthalpy at 298.15 K (kcal/mol): -1797.544711148
Atomization free energy at 298.15 K (kcal/mol): -1663.447292866