Molecule SMILES: C#CC1=CCC2OC12
Rotational constants A, B, C (GHz): 4.97666, 1.60541, 1.30748
Dipole moment mu (Debye): 1.8753
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 903.7179
Zero-point vibrational energy (Hartree): 0.106881
Internal energy at 0 K (Hartree): -345.36078
Internal energy at 298.15 K (Hartree): -345.35411
Enthalpy at 298.15 K (Hartree): -345.353166
Free energy at 298.15 K (Hartree): -345.391465
Heat capacity at 298.15 K (cal/mol K): 25.889
Atomization energy at 0 K (kcal/mol): -1485.413576931
Atomization energy at 298.15 K (kcal/mol): -1493.6722228801
Atomization enthalpy at 298.15 K (kcal/mol): -1501.376778382
Atomization free energy at 298.15 K (kcal/mol): -1391.282834368