Molecule SMILES: CC1C2OC1(C#C)C2O
Rotational constants A, B, C (GHz): 2.00183, 1.68226, 1.21942
Dipole moment mu (Debye): 1.7811
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1092.5994
Zero-point vibrational energy (Hartree): 0.133206
Internal energy at 0 K (Hartree): -421.720772
Internal energy at 298.15 K (Hartree): -421.712089
Enthalpy at 298.15 K (Hartree): -421.711145
Free energy at 298.15 K (Hartree): -421.753677
Heat capacity at 298.15 K (cal/mol K): 33.36
Atomization energy at 0 K (kcal/mol): -1670.4452732341
Atomization energy at 298.15 K (kcal/mol): -1680.106401798
Atomization enthalpy at 298.15 K (kcal/mol): -1689.589317806
Atomization free energy at 298.15 K (kcal/mol): -1554.953496802