Molecule SMILES: OC1(CC2CC2C1)C#C
Rotational constants A, B, C (GHz): 3.54115, 1.21945, 1.19693
Dipole moment mu (Debye): 1.2014
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1121.6782
Zero-point vibrational energy (Hartree): 0.159073
Internal energy at 0 K (Hartree): -385.853721
Internal energy at 298.15 K (Hartree): -385.845399
Enthalpy at 298.15 K (Hartree): -385.844454
Free energy at 298.15 K (Hartree): -385.886007
Heat capacity at 298.15 K (cal/mol K): 33.56
Atomization energy at 0 K (kcal/mol): -1890.2052001241
Atomization energy at 298.15 K (kcal/mol): -1901.8705924341
Atomization enthalpy at 298.15 K (kcal/mol): -1912.538872943
Atomization free energy at 298.15 K (kcal/mol): -1761.210057521