Molecule SMILES: CC1OC2(CCC12)C#C
Rotational constants A, B, C (GHz): 2.98704, 1.36246, 1.11169
Dipole moment mu (Debye): 1.8264
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1154.6517
Zero-point vibrational energy (Hartree): 0.157769
Internal energy at 0 K (Hartree): -385.829138
Internal energy at 298.15 K (Hartree): -385.820492
Enthalpy at 298.15 K (Hartree): -385.819548
Free energy at 298.15 K (Hartree): -385.862352
Heat capacity at 298.15 K (cal/mol K): 33.415
Atomization energy at 0 K (kcal/mol): -1874.7791463771
Atomization energy at 298.15 K (kcal/mol): -1886.241225771
Atomization enthalpy at 298.15 K (kcal/mol): -1896.910133789
Atomization free energy at 298.15 K (kcal/mol): -1746.366332126