Molecule SMILES: OCC12CC1(CO2)C#C
Rotational constants A, B, C (GHz): 2.80978, 1.2218, 1.01637
Dipole moment mu (Debye): 1.3533
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1198.4332
Zero-point vibrational energy (Hartree): 0.133801
Internal energy at 0 K (Hartree): -421.742833
Internal energy at 298.15 K (Hartree): -421.733955
Enthalpy at 298.15 K (Hartree): -421.733011
Free energy at 298.15 K (Hartree): -421.77683
Heat capacity at 298.15 K (cal/mol K): 33.096
Atomization energy at 0 K (kcal/mol): -1684.2887492831
Atomization energy at 298.15 K (kcal/mol): -1693.8275135921
Atomization enthalpy at 298.15 K (kcal/mol): -1703.3104296
Atomization free energy at 298.15 K (kcal/mol): -1569.4822126791