Molecule SMILES: OC1C2C3OC2(C#C)C13
Rotational constants A, B, C (GHz): 3.43079, 1.37484, 1.11776
Dipole moment mu (Debye): 2.6345
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1058.5649
Zero-point vibrational energy (Hartree): 0.110568
Internal energy at 0 K (Hartree): -420.486103
Internal energy at 298.15 K (Hartree): -420.478565
Enthalpy at 298.15 K (Hartree): -420.477621
Free energy at 298.15 K (Hartree): -420.517956
Heat capacity at 298.15 K (cal/mol K): 29.62
Atomization energy at 0 K (kcal/mol): -1523.5309836271
Atomization energy at 298.15 K (kcal/mol): -1532.133504508
Atomization enthalpy at 298.15 K (kcal/mol): -1540.430428506
Atomization free energy at 298.15 K (kcal/mol): -1420.7500294991