Molecule SMILES: OC1C(CC11CC1)C#C
Rotational constants A, B, C (GHz): 3.31547, 1.10536, 0.92873
Dipole moment mu (Debye): 0.6694
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0473
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1290.8522
Zero-point vibrational energy (Hartree): 0.157557
Internal energy at 0 K (Hartree): -385.828857
Internal energy at 298.15 K (Hartree): -385.819821
Enthalpy at 298.15 K (Hartree): -385.818877
Free energy at 298.15 K (Hartree): -385.862473
Heat capacity at 298.15 K (cal/mol K): 34.792
Atomization energy at 0 K (kcal/mol): -1874.6028163481
Atomization energy at 298.15 K (kcal/mol): -1885.8201672321
Atomization enthalpy at 298.15 K (kcal/mol): -1896.48907525
Atomization free energy at 298.15 K (kcal/mol): -1746.4422607151