Molecule SMILES: CC12COC1(CO2)C#C
Rotational constants A, B, C (GHz): 2.42727, 1.50028, 1.44145
Dipole moment mu (Debye): 1.5452
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1025.6728
Zero-point vibrational energy (Hartree): 0.133389
Internal energy at 0 K (Hartree): -421.751998
Internal energy at 298.15 K (Hartree): -421.743472
Enthalpy at 298.15 K (Hartree): -421.742528
Free energy at 298.15 K (Hartree): -421.784944
Heat capacity at 298.15 K (cal/mol K): 32.198
Atomization energy at 0 K (kcal/mol): -1690.0398692681
Atomization energy at 298.15 K (kcal/mol): -1699.799516745
Atomization enthalpy at 298.15 K (kcal/mol): -1709.282432753
Atomization free energy at 298.15 K (kcal/mol): -1574.573820705