Molecule SMILES: CC12OCCC1C2C#C
Rotational constants A, B, C (GHz): 2.32291, 1.60995, 1.31161
Dipole moment mu (Debye): 1.4832
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1075.0113
Zero-point vibrational energy (Hartree): 0.158533
Internal energy at 0 K (Hartree): -385.852799
Internal energy at 298.15 K (Hartree): -385.844141
Enthalpy at 298.15 K (Hartree): -385.843197
Free energy at 298.15 K (Hartree): -385.885727
Heat capacity at 298.15 K (cal/mol K): 33.381
Atomization energy at 0 K (kcal/mol): -1889.6266368261
Atomization energy at 298.15 K (kcal/mol): -1901.081186112
Atomization enthalpy at 298.15 K (kcal/mol): -1911.75009413
Atomization free energy at 298.15 K (kcal/mol): -1761.034355001