Molecule SMILES: C#CC1C2CC1COC2
Rotational constants A, B, C (GHz): 3.80744, 1.22548, 1.13957
Dipole moment mu (Debye): 0.6028
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1124.6204
Zero-point vibrational energy (Hartree): 0.160685
Internal energy at 0 K (Hartree): -385.842767
Internal energy at 298.15 K (Hartree): -385.835068
Enthalpy at 298.15 K (Hartree): -385.834124
Free energy at 298.15 K (Hartree): -385.874715
Heat capacity at 298.15 K (cal/mol K): 30.787
Atomization energy at 0 K (kcal/mol): -1883.331466538
Atomization energy at 298.15 K (kcal/mol): -1895.3877969551
Atomization enthalpy at 298.15 K (kcal/mol): -1906.056704973
Atomization free energy at 298.15 K (kcal/mol): -1754.1242258931