Molecule SMILES: CC1C2CC2C1(O)C#C
Rotational constants A, B, C (GHz): 2.46601, 1.44192, 1.28135
Dipole moment mu (Debye): 1.1398
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1102.1341
Zero-point vibrational energy (Hartree): 0.156967
Internal energy at 0 K (Hartree): -385.825235
Internal energy at 298.15 K (Hartree): -385.816105
Enthalpy at 298.15 K (Hartree): -385.815161
Free energy at 298.15 K (Hartree): -385.858449
Heat capacity at 298.15 K (cal/mol K): 35.39
Atomization energy at 0 K (kcal/mol): -1872.3299787501
Atomization energy at 298.15 K (kcal/mol): -1883.4883437881
Atomization enthalpy at 298.15 K (kcal/mol): -1894.157251806
Atomization free energy at 298.15 K (kcal/mol): -1743.9171644991