Molecule SMILES: OCC1OCC1C#C
Rotational constants A, B, C (GHz): 3.16725, 1.60236, 1.17754
Dipole moment mu (Debye): 2.2662
Isotropic polarizability alpha (Bohr^3): 66.19
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1003.8345
Zero-point vibrational energy (Hartree): 0.129337
Internal energy at 0 K (Hartree): -383.676955
Internal energy at 298.15 K (Hartree): -383.668778
Enthalpy at 298.15 K (Hartree): -383.667834
Free energy at 298.15 K (Hartree): -383.710013
Heat capacity at 298.15 K (cal/mol K): 29.578
Atomization energy at 0 K (kcal/mol): -1546.7977623291
Atomization energy at 298.15 K (kcal/mol): -1555.887230194
Atomization enthalpy at 298.15 K (kcal/mol): -1564.777777706
Atomization free energy at 298.15 K (kcal/mol): -1440.529113179