Molecule SMILES: C#CC1C2COC12
Rotational constants A, B, C (GHz): 5.51533, 2.32051, 2.11745
Dipole moment mu (Debye): 1.8553
Isotropic polarizability alpha (Bohr^3): 59.4
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 645.5901
Zero-point vibrational energy (Hartree): 0.101168
Internal energy at 0 K (Hartree): -307.23037
Internal energy at 298.15 K (Hartree): -307.224276
Enthalpy at 298.15 K (Hartree): -307.223332
Free energy at 298.15 K (Hartree): -307.260121
Heat capacity at 298.15 K (cal/mol K): 23.096
Atomization energy at 0 K (kcal/mol): -1307.428179189
Atomization energy at 298.15 K (kcal/mol): -1315.159090069
Atomization enthalpy at 298.15 K (kcal/mol): -1322.271277075
Atomization free energy at 298.15 K (kcal/mol): -1221.8384616251