Molecule SMILES: C#CC12CC3C(C1)OC23
Rotational constants A, B, C (GHz): 3.48315, 1.47346, 1.36672
Dipole moment mu (Debye): 1.6331
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 982.9417
Zero-point vibrational energy (Hartree): 0.136995
Internal energy at 0 K (Hartree): -384.614622
Internal energy at 298.15 K (Hartree): -384.607792
Enthalpy at 298.15 K (Hartree): -384.606848
Free energy at 298.15 K (Hartree): -384.645589
Heat capacity at 298.15 K (cal/mol K): 28.507
Atomization energy at 0 K (kcal/mol): -1740.5110456471
Atomization energy at 298.15 K (kcal/mol): -1751.3355758971
Atomization enthalpy at 298.15 K (kcal/mol): -1760.818491905
Atomization free energy at 298.15 K (kcal/mol): -1624.059180445