Molecule SMILES: OC1CC11CC(O1)C#C
Rotational constants A, B, C (GHz): 4.90246, 0.91046, 0.86997
Dipole moment mu (Debye): 1.6653
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1339.3908
Zero-point vibrational energy (Hartree): 0.133184
Internal energy at 0 K (Hartree): -421.743293
Internal energy at 298.15 K (Hartree): -421.734482
Enthalpy at 298.15 K (Hartree): -421.733538
Free energy at 298.15 K (Hartree): -421.777128
Heat capacity at 298.15 K (cal/mol K): 33.18
Atomization energy at 0 K (kcal/mol): -1684.5774034231
Atomization energy at 298.15 K (kcal/mol): -1694.1582108351
Atomization enthalpy at 298.15 K (kcal/mol): -1703.641126843
Atomization free energy at 298.15 K (kcal/mol): -1569.669210361