Molecule SMILES: C#CC1OCCC2OC12
Rotational constants A, B, C (GHz): 3.16859, 1.41891, 1.09282
Dipole moment mu (Debye): 2.5724
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1101.3107
Zero-point vibrational energy (Hartree): 0.135807
Internal energy at 0 K (Hartree): -421.767545
Internal energy at 298.15 K (Hartree): -421.759739
Enthalpy at 298.15 K (Hartree): -421.758794
Free energy at 298.15 K (Hartree): -421.799913
Heat capacity at 298.15 K (cal/mol K): 30.147
Atomization energy at 0 K (kcal/mol): -1699.7957516911
Atomization energy at 298.15 K (kcal/mol): -1710.0072056481
Atomization enthalpy at 298.15 K (kcal/mol): -1719.489494147
Atomization free energy at 298.15 K (kcal/mol): -1583.967002926