Molecule SMILES: C#CC1CC2C3OC1C23
Rotational constants A, B, C (GHz): 3.87362, 1.4054, 1.255
Dipole moment mu (Debye): 2.1176
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1016.829
Zero-point vibrational energy (Hartree): 0.136782
Internal energy at 0 K (Hartree): -384.617577
Internal energy at 298.15 K (Hartree): -384.610492
Enthalpy at 298.15 K (Hartree): -384.609547
Free energy at 298.15 K (Hartree): -384.649012
Heat capacity at 298.15 K (cal/mol K): 28.726
Atomization energy at 0 K (kcal/mol): -1742.365334742
Atomization energy at 298.15 K (kcal/mol): -1753.0298501971
Atomization enthalpy at 298.15 K (kcal/mol): -1762.512138696
Atomization free energy at 298.15 K (kcal/mol): -1626.2071437521