Molecule SMILES: C#CC1OCC2CC2O1
Rotational constants A, B, C (GHz): 3.89997, 1.24716, 1.04645
Dipole moment mu (Debye): 1.959
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1140.5061
Zero-point vibrational energy (Hartree): 0.135746
Internal energy at 0 K (Hartree): -421.763853
Internal energy at 298.15 K (Hartree): -421.756104
Enthalpy at 298.15 K (Hartree): -421.75516
Free energy at 298.15 K (Hartree): -421.796087
Heat capacity at 298.15 K (cal/mol K): 30.244
Atomization energy at 0 K (kcal/mol): -1697.4789884631
Atomization energy at 298.15 K (kcal/mol): -1707.726210433
Atomization enthalpy at 298.15 K (kcal/mol): -1717.209126441
Atomization free energy at 298.15 K (kcal/mol): -1581.566153492