Molecule SMILES: OCC1(COC1=O)C#C
Rotational constants A, B, C (GHz): 1.96858, 1.61027, 1.30231
Dipole moment mu (Debye): 3.2258
Isotropic polarizability alpha (Bohr^3): 67.04
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1046.6401
Zero-point vibrational energy (Hartree): 0.110834
Internal energy at 0 K (Hartree): -457.739975
Internal energy at 298.15 K (Hartree): -457.731268
Enthalpy at 298.15 K (Hartree): -457.730324
Free energy at 298.15 K (Hartree): -457.773527
Heat capacity at 298.15 K (cal/mol K): 31.476
Atomization energy at 0 K (kcal/mol): -1546.1620957121
Atomization energy at 298.15 K (kcal/mol): -1554.030431063
Atomization enthalpy at 298.15 K (kcal/mol): -1562.327355061
Atomization free energy at 298.15 K (kcal/mol): -1444.191255703