Molecule SMILES: C#CCOC1C2COC12
Rotational constants A, B, C (GHz): 4.23197, 0.93345, 0.89122
Dipole moment mu (Debye): 1.6684
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1331.4871
Zero-point vibrational energy (Hartree): 0.133932
Internal energy at 0 K (Hartree): -421.718323
Internal energy at 298.15 K (Hartree): -421.709839
Enthalpy at 298.15 K (Hartree): -421.708895
Free energy at 298.15 K (Hartree): -421.752331
Heat capacity at 298.15 K (cal/mol K): 31.157
Atomization energy at 0 K (kcal/mol): -1668.9085036931
Atomization energy at 298.15 K (kcal/mol): -1678.694506548
Atomization enthalpy at 298.15 K (kcal/mol): -1688.177422556
Atomization free energy at 298.15 K (kcal/mol): -1554.1088696881