Molecule SMILES: OC1C(CC11CO1)C#C
Rotational constants A, B, C (GHz): 3.35331, 1.11477, 0.9309
Dipole moment mu (Debye): 1.5303
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 1248.0991
Zero-point vibrational energy (Hartree): 0.133489
Internal energy at 0 K (Hartree): -421.753519
Internal energy at 298.15 K (Hartree): -421.74472
Enthalpy at 298.15 K (Hartree): -421.743776
Free energy at 298.15 K (Hartree): -421.786986
Heat capacity at 298.15 K (cal/mol K): 33.188
Atomization energy at 0 K (kcal/mol): -1690.9943104571
Atomization energy at 298.15 K (kcal/mol): -1700.5826479771
Atomization enthalpy at 298.15 K (kcal/mol): -1710.065563985
Atomization free energy at 298.15 K (kcal/mol): -1575.855194083