Molecule SMILES: C#CC1OCC11CO1
Rotational constants A, B, C (GHz): 3.25868, 1.89469, 1.37016
Dipole moment mu (Debye): 1.7589
Isotropic polarizability alpha (Bohr^3): 63.46
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 883.7738
Zero-point vibrational energy (Hartree): 0.105091
Internal energy at 0 K (Hartree): -382.450226
Internal energy at 298.15 K (Hartree): -382.442866
Enthalpy at 298.15 K (Hartree): -382.441922
Free energy at 298.15 K (Hartree): -382.482132
Heat capacity at 298.15 K (cal/mol K): 26.98
Atomization energy at 0 K (kcal/mol): -1404.865894182
Atomization energy at 298.15 K (kcal/mol): -1412.690931412
Atomization enthalpy at 298.15 K (kcal/mol): -1420.395486914
Atomization free energy at 298.15 K (kcal/mol): -1311.245316436