Molecule SMILES: C#CC12CC1C1CC2O1
Rotational constants A, B, C (GHz): 3.39013, 1.52976, 1.31644
Dipole moment mu (Debye): 1.9626
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0417
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 992.5352
Zero-point vibrational energy (Hartree): 0.136668
Internal energy at 0 K (Hartree): -384.601032
Internal energy at 298.15 K (Hartree): -384.593998
Enthalpy at 298.15 K (Hartree): -384.593054
Free energy at 298.15 K (Hartree): -384.63219
Heat capacity at 298.15 K (cal/mol K): 29.196
Atomization energy at 0 K (kcal/mol): -1731.983198337
Atomization energy at 298.15 K (kcal/mol): -1742.6797167511
Atomization enthalpy at 298.15 K (kcal/mol): -1752.162632759
Atomization free energy at 298.15 K (kcal/mol): -1615.6511873541