Molecule SMILES: CC#CC1C2OCC12O
Rotational constants A, B, C (GHz): 3.24184, 0.97529, 0.88592
Dipole moment mu (Debye): 2.1785
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1374.8791
Zero-point vibrational energy (Hartree): 0.133488
Internal energy at 0 K (Hartree): -421.746886
Internal energy at 298.15 K (Hartree): -421.737631
Enthalpy at 298.15 K (Hartree): -421.736687
Free energy at 298.15 K (Hartree): -421.782248
Heat capacity at 298.15 K (cal/mol K): 33.051
Atomization energy at 0 K (kcal/mol): -1686.8320432601
Atomization energy at 298.15 K (kcal/mol): -1696.1342366761
Atomization enthalpy at 298.15 K (kcal/mol): -1705.6171526841
Atomization free energy at 298.15 K (kcal/mol): -1572.882056441