Molecule SMILES: CC(O)C1OCC=C1C
Rotational constants A, B, C (GHz): 2.25079, 1.48941, 0.95673
Dipole moment mu (Debye): 0.8751
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1269.2432
Zero-point vibrational energy (Hartree): 0.180921
Internal energy at 0 K (Hartree): -424.237764
Internal energy at 298.15 K (Hartree): -424.227991
Enthalpy at 298.15 K (Hartree): -424.227047
Free energy at 298.15 K (Hartree): -424.272362
Heat capacity at 298.15 K (cal/mol K): 36.217
Atomization energy at 0 K (kcal/mol): -1994.1771663341
Atomization energy at 298.15 K (kcal/mol): -2006.708521064
Atomization enthalpy at 298.15 K (kcal/mol): -2018.5634210921
Atomization free energy at 298.15 K (kcal/mol): -1853.005839095