Molecule SMILES: C#CC1C2OC1C21OC1
Rotational constants A, B, C (GHz): 5.21073, 1.09903, 1.01514
Dipole moment mu (Debye): 0.6628
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1147.4921
Zero-point vibrational energy (Hartree): 0.110287
Internal energy at 0 K (Hartree): -420.480058
Internal energy at 298.15 K (Hartree): -420.472515
Enthalpy at 298.15 K (Hartree): -420.47157
Free energy at 298.15 K (Hartree): -420.511993
Heat capacity at 298.15 K (cal/mol K): 29.231
Atomization energy at 0 K (kcal/mol): -1519.7376917221
Atomization energy at 298.15 K (kcal/mol): -1528.337075058
Atomization enthalpy at 298.15 K (kcal/mol): -1536.633371547
Atomization free energy at 298.15 K (kcal/mol): -1417.008193332