Molecule SMILES: C#CC1OC11C2CC1O2
Rotational constants A, B, C (GHz): 3.91301, 1.20511, 1.08522
Dipole moment mu (Debye): 3.051
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1106.1821
Zero-point vibrational energy (Hartree): 0.110325
Internal energy at 0 K (Hartree): -420.480776
Internal energy at 298.15 K (Hartree): -420.473284
Enthalpy at 298.15 K (Hartree): -420.47234
Free energy at 298.15 K (Hartree): -420.512856
Heat capacity at 298.15 K (cal/mol K): 29.019
Atomization energy at 0 K (kcal/mol): -1520.1882431841
Atomization energy at 298.15 K (kcal/mol): -1528.819629479
Atomization enthalpy at 298.15 K (kcal/mol): -1537.116553477
Atomization free energy at 298.15 K (kcal/mol): -1417.549733599