Molecule SMILES: C#CC1COC1
Rotational constants A, B, C (GHz): 10.17573, 2.39853, 2.15322
Dipole moment mu (Debye): 1.2731
Isotropic polarizability alpha (Bohr^3): 51.72
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 579.431
Zero-point vibrational energy (Hartree): 0.095926
Internal energy at 0 K (Hartree): -269.170061
Internal energy at 298.15 K (Hartree): -269.164157
Enthalpy at 298.15 K (Hartree): -269.163213
Free energy at 298.15 K (Hartree): -269.199558
Heat capacity at 298.15 K (cal/mol K): 20.748
Atomization energy at 0 K (kcal/mol): -1173.431789856
Atomization energy at 298.15 K (kcal/mol): -1180.392747193
Atomization enthalpy at 298.15 K (kcal/mol): -1186.912565703
Atomization free energy at 298.15 K (kcal/mol): -1096.8098034111