Molecule SMILES: C#CC1C2CC3OC2C13
Rotational constants A, B, C (GHz): 4.234, 1.34255, 1.28593
Dipole moment mu (Debye): 1.0801
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1005.7844
Zero-point vibrational energy (Hartree): 0.13729
Internal energy at 0 K (Hartree): -384.610453
Internal energy at 298.15 K (Hartree): -384.603707
Enthalpy at 298.15 K (Hartree): -384.602762
Free energy at 298.15 K (Hartree): -384.641452
Heat capacity at 298.15 K (cal/mol K): 27.98
Atomization energy at 0 K (kcal/mol): -1737.8949606261
Atomization energy at 298.15 K (kcal/mol): -1748.7722016321
Atomization enthalpy at 298.15 K (kcal/mol): -1758.254490131
Atomization free energy at 298.15 K (kcal/mol): -1621.4631757121