Molecule SMILES: C#CC1C2OC3(CC3)C12
Rotational constants A, B, C (GHz): 2.92307, 1.50127, 1.2128
Dipole moment mu (Debye): 1.7181
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0473
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1056.9319
Zero-point vibrational energy (Hartree): 0.13411
Internal energy at 0 K (Hartree): -384.588608
Internal energy at 298.15 K (Hartree): -384.580689
Enthalpy at 298.15 K (Hartree): -384.579745
Free energy at 298.15 K (Hartree): -384.6209
Heat capacity at 298.15 K (cal/mol K): 31.27
Atomization energy at 0 K (kcal/mol): -1724.1870265211
Atomization energy at 298.15 K (kcal/mol): -1734.3281994701
Atomization enthalpy at 298.15 K (kcal/mol): -1743.811115478
Atomization free energy at 298.15 K (kcal/mol): -1608.5666107441