Molecule SMILES: C#CC1C2OC2C11CO1
Rotational constants A, B, C (GHz): 2.33408, 1.73613, 1.2039
Dipole moment mu (Debye): 0.3758
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1023.0947
Zero-point vibrational energy (Hartree): 0.110221
Internal energy at 0 K (Hartree): -420.515424
Internal energy at 298.15 K (Hartree): -420.5077
Enthalpy at 298.15 K (Hartree): -420.506756
Free energy at 298.15 K (Hartree): -420.54774
Heat capacity at 298.15 K (cal/mol K): 29.511
Atomization energy at 0 K (kcal/mol): -1541.9301750161
Atomization energy at 298.15 K (kcal/mol): -1550.415979223
Atomization enthalpy at 298.15 K (kcal/mol): -1558.712903221
Atomization free energy at 298.15 K (kcal/mol): -1439.439757555