Molecule SMILES: OCC1CC2(CC12)C#C
Rotational constants A, B, C (GHz): 4.6554, 0.89709, 0.82171
Dipole moment mu (Debye): 1.9036
Isotropic polarizability alpha (Bohr^3): 84.25
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1408.1827
Zero-point vibrational energy (Hartree): 0.157939
Internal energy at 0 K (Hartree): -385.822349
Internal energy at 298.15 K (Hartree): -385.813292
Enthalpy at 298.15 K (Hartree): -385.812347
Free energy at 298.15 K (Hartree): -385.856098
Heat capacity at 298.15 K (cal/mol K): 34.469
Atomization energy at 0 K (kcal/mol): -1870.518987776
Atomization energy at 298.15 K (kcal/mol): -1881.7231609711
Atomization enthalpy at 298.15 K (kcal/mol): -1892.39144148
Atomization free energy at 298.15 K (kcal/mol): -1742.44189084