Molecule SMILES: CC1(COC2CC12)C#C
Rotational constants A, B, C (GHz): 2.61164, 1.4729, 1.31636
Dipole moment mu (Debye): 1.3885
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1070.8975
Zero-point vibrational energy (Hartree): 0.158448
Internal energy at 0 K (Hartree): -385.841912
Internal energy at 298.15 K (Hartree): -385.833456
Enthalpy at 298.15 K (Hartree): -385.832512
Free energy at 298.15 K (Hartree): -385.874462
Heat capacity at 298.15 K (cal/mol K): 33.411
Atomization energy at 0 K (kcal/mol): -1882.794946343
Atomization energy at 298.15 K (kcal/mol): -1894.376252447
Atomization enthalpy at 298.15 K (kcal/mol): -1905.045160465
Atomization free energy at 298.15 K (kcal/mol): -1753.965466116