Molecule SMILES: OC1C2OC(C#C)C12
Rotational constants A, B, C (GHz): 3.60256, 1.95052, 1.58476
Dipole moment mu (Debye): 1.7047
Isotropic polarizability alpha (Bohr^3): 62.67
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 813.0111
Zero-point vibrational energy (Hartree): 0.105671
Internal energy at 0 K (Hartree): -382.443665
Internal energy at 298.15 K (Hartree): -382.436526
Enthalpy at 298.15 K (Hartree): -382.435582
Free energy at 298.15 K (Hartree): -382.474876
Heat capacity at 298.15 K (cal/mol K): 27.23
Atomization energy at 0 K (kcal/mol): -1400.7488076331
Atomization energy at 298.15 K (kcal/mol): -1408.7125243521
Atomization enthalpy at 298.15 K (kcal/mol): -1416.417079854
Atomization free energy at 298.15 K (kcal/mol): -1306.692111132