Molecule SMILES: CC1OCC1(C#C)C#C
Rotational constants A, B, C (GHz): 1.93755, 1.56333, 1.22611
Dipole moment mu (Debye): 1.02
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1123.2878
Zero-point vibrational energy (Hartree): 0.132267
Internal energy at 0 K (Hartree): -384.598615
Internal energy at 298.15 K (Hartree): -384.589198
Enthalpy at 298.15 K (Hartree): -384.588254
Free energy at 298.15 K (Hartree): -384.632755
Heat capacity at 298.15 K (cal/mol K): 34.864
Atomization energy at 0 K (kcal/mol): -1730.466509084
Atomization energy at 298.15 K (kcal/mol): -1739.667673551
Atomization enthalpy at 298.15 K (kcal/mol): -1749.150589559
Atomization free energy at 298.15 K (kcal/mol): -1616.005729939