Molecule SMILES: C#CC1OC2CCOC12
Rotational constants A, B, C (GHz): 2.84868, 1.56304, 1.31515
Dipole moment mu (Debye): 1.0178
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1008.6379
Zero-point vibrational energy (Hartree): 0.136381
Internal energy at 0 K (Hartree): -421.775447
Internal energy at 298.15 K (Hartree): -421.767835
Enthalpy at 298.15 K (Hartree): -421.76689
Free energy at 298.15 K (Hartree): -421.807694
Heat capacity at 298.15 K (cal/mol K): 29.392
Atomization energy at 0 K (kcal/mol): -1704.7543278091
Atomization energy at 298.15 K (kcal/mol): -1715.087518512
Atomization enthalpy at 298.15 K (kcal/mol): -1724.569807011
Atomization free energy at 298.15 K (kcal/mol): -1588.8496504551