Molecule SMILES: OC12CC1(CC2)C#C
Rotational constants A, B, C (GHz): 3.27469, 1.80514, 1.47379
Dipole moment mu (Debye): 1.1959
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 898.0695
Zero-point vibrational energy (Hartree): 0.128762
Internal energy at 0 K (Hartree): -346.540753
Internal energy at 298.15 K (Hartree): -346.532868
Enthalpy at 298.15 K (Hartree): -346.531924
Free energy at 298.15 K (Hartree): -346.572568
Heat capacity at 298.15 K (cal/mol K): 30.228
Atomization energy at 0 K (kcal/mol): -1598.005634274
Atomization energy at 298.15 K (kcal/mol): -1607.278962276
Atomization enthalpy at 298.15 K (kcal/mol): -1616.169509788
Atomization free energy at 298.15 K (kcal/mol): -1491.213015109