Molecule SMILES: C#CC12CC3OC1C3O2
Rotational constants A, B, C (GHz): 3.6875, 1.48301, 1.397
Dipole moment mu (Debye): 0.3511
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 941.4222
Zero-point vibrational energy (Hartree): 0.112489
Internal energy at 0 K (Hartree): -420.532771
Internal energy at 298.15 K (Hartree): -420.526157
Enthalpy at 298.15 K (Hartree): -420.525213
Free energy at 298.15 K (Hartree): -420.563616
Heat capacity at 298.15 K (cal/mol K): 27.142
Atomization energy at 0 K (kcal/mol): -1552.8155736391
Atomization energy at 298.15 K (kcal/mol): -1561.9979128361
Atomization enthalpy at 298.15 K (kcal/mol): -1570.2948368341
Atomization free energy at 298.15 K (kcal/mol): -1449.4020904391